CAS 1215268-15-7

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Also known as: 1215268-15-7, 1402150-30-4, 2-(((3ar,4s,6r,6as)-6-aminotetrahydro-2,2-dimethyl-4h-cyclopenta-1,3-dioxol-4-yl)oxy)ethanol ethanedioate, 2-(((3ar,4s,6r,6as)-6-amino-2,2-dimethyltetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethanol oxa, 2-[[(3ar,4s,6r,6as)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol;oxalic acid, 2-[[(3as,4r,6s,6ar)-4-aminotetrahydro-2,2-dimethyl-3ah-cyclopenta[d][1,3]dioxol-6-yl]oxy]ethanol oxa

Molecular Formula

C₁₂H₂₁NO₈

Molecular Weight

307.30 g/mol

InChI Key

HIQMXNAXTWONJI-WZSOELRKSA-N

1 2D Structure

CAS 1215268-15-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[(3aR,4S,6R,6aS)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol;oxalic acid

2.1.2 InChI

InChI=1S/C10H19NO4.C2H2O4/c1-10(2)14-8-6(11)5-7(9(8)15-10)13-4-3-12;3-1(4)2(5)6/h6-9,12H,3-5,11H2,1-2H3;(H,3,4)(H,5,6)/t6-,7+,8+,9-;/m1./s1

2.1.3 InChI Key

HIQMXNAXTWONJI-WZSOELRKSA-N

2.1.4 Canonical SMILES

CC1(OC2C(CC(C2O1)OCCO)N)C.C(=O)(C(=O)O)O

2.1.5 Isomeric SMILES

CC1(O[C@H]2[C@@H](C[C@@H]([C@H]2O1)OCCO)N)C.C(=O)(C(=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1215268-15-7

2. 1402150-30-4

3. 2-(((3ar,4s,6r,6as)-6-aminotetrahydro-2,2-dimethyl-4h-cyclopenta-1,3-dioxol-4-yl)oxy)ethanol Ethanedioate

4. 2-(((3ar,4s,6r,6as)-6-amino-2,2-dimethyltetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethanol Oxa

5. 2-[[(3ar,4s,6r,6as)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol;oxalic Acid

6. 2-[[(3as,4r,6s,6ar)-4-aminotetrahydro-2,2-dimethyl-3ah-cyclopenta[d][1,3]dioxol-6-yl]oxy]ethanol Oxa

7. Schembl2131991

8. Dtxsid90736785

9. Cs-m1860

10. Akos016011297

11. Ac-27492

12. Cs-14365

13. A891592

14. 2-(((3ar,4s,6r,6as)-6-amino-2,2-dimethyltetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethanol Oxalate(1:x)

15. 2-(((3ar,4s,6r,6as)-6-amino-2,2-dimethyltetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethanoloxalate

16. 2-(((3ar,4s,6r,6as)-6-amino-2,2-dimethyltetrahydro-3ah-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethanoloxalate(1:x)

17. 2-(((3ar,4s,6r,6as)-6-amino-2,2-dimethyltetrahydro-4h-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethan-1-ol Oxalate

18. Oxalic Acid--2-{[(3ar,4s,6r,6as)-6-amino-2,2-dimethyltetrahydro-2h,3ah-cyclopenta[d][1,3]dioxol-4-yl]oxy}ethan-1-ol (1/1)

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₂₁NO₈
Molecular Weight	307.30 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	307.12671663 g/mol
Monoisotopic Mass	307.12671663 g/mol
Topological Polar Surface Area	149 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	305
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2