CAS 866594-60-7

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Chemistry

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Also known as: 866594-60-7, (3as,4s,6ar)-tetrahydro-4-methoxyfuro[3,4-b]furan-2(3h)-one, Furo[3,4-b]furan-2(3h)-one, tetrahydro-4-methoxy-, (3as,4s,6ar)-, (3as,4s,6ar)-4-methoxy-3a,4,6,6a-tetrahydro-3h-furo[2,3-c]furan-2-one, Mfcd10698799, Schembl1301482

Molecular Formula

C₇H₁₀O₄

Molecular Weight

158.15 g/mol

InChI Key

LQEIOPTZKCKTPQ-VPLCAKHXSA-N

1 2D Structure

CAS 866594-60-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3aS,4S,6aR)-4-methoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one

2.1.2 InChI

InChI=1S/C7H10O4/c1-9-7-4-2-6(8)11-5(4)3-10-7/h4-5,7H,2-3H2,1H3/t4-,5-,7-/m0/s1

2.1.3 InChI Key

LQEIOPTZKCKTPQ-VPLCAKHXSA-N

2.1.4 Canonical SMILES

COC1C2CC(=O)OC2CO1

2.1.5 Isomeric SMILES

CO[C@@H]1[C@H]2CC(=O)O[C@H]2CO1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 866594-60-7

2. (3as,4s,6ar)-tetrahydro-4-methoxyfuro[3,4-b]furan-2(3h)-one

3. Furo[3,4-b]furan-2(3h)-one, Tetrahydro-4-methoxy-, (3as,4s,6ar)-

4. (3as,4s,6ar)-4-methoxy-3a,4,6,6a-tetrahydro-3h-furo[2,3-c]furan-2-one

5. Mfcd10698799

6. Schembl1301482

7. (3as,4s,6ar)-4-methoxy-tetrahydro-furo[3.4-b]furan-2(3h)-one

8. Amy39011

9. Ex-a3286

10. Zinc21300477

11. Akos006305108

12. Ds-5697

13. Ac-27023

14. Cs-0150981

15. D82569

16. A863095

17. (1beta,5beta)-6beta-methoxy-2,7-dioxabicyclo[3.3.0]octane-3-one

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₀O₄
Molecular Weight	158.15 g/mol
XLogP3	-0.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	158.05790880 g/mol
Monoisotopic Mass	158.05790880 g/mol
Topological Polar Surface Area	44.8 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	179
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1