CAS 1234990-04-5 manufacturers and suppliers on PharmaCompass

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Also known as: 1234990-04-5, Schembl5465347, Act05297, Amy14334, Zinc48056554, Akos015920488
Molecular Formula
C11H16O7
Molecular Weight
260.24  g/mol
InChI Key
JTPRLNHAKSDJJX-DADVEIPYSA-N

CAS 1234990-04-5
1 2D Structure

CAS 1234990-04-5

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(4S,5R)-4-acetyl-4,5-dihydroxy-5-[(1R)-1-hydroxyethyl]heptane-2,3,6-trione
2.1.2 InChI
InChI=1S/C11H16O7/c1-5(12)9(16)11(18,8(4)15)10(17,6(2)13)7(3)14/h6,13,17-18H,1-4H3/t6-,10+,11+/m1/s1
2.1.3 InChI Key
JTPRLNHAKSDJJX-DADVEIPYSA-N
2.1.4 Canonical SMILES
CC(C(C(=O)C)(C(C(=O)C)(C(=O)C(=O)C)O)O)O
2.1.5 Isomeric SMILES
C[C@H]([C@](C(=O)C)([C@](C(=O)C)(C(=O)C(=O)C)O)O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1234990-04-5

2. Schembl5465347

3. Act05297

4. Amy14334

5. Zinc48056554

6. Akos015920488

7. Ds-1559

2.3 Create Date
2011-06-21
3 Chemical and Physical Properties
Molecular Weight 260.24 g/mol
Molecular Formula C11H16O7
XLogP3-2.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass260.08960285 g/mol
Monoisotopic Mass260.08960285 g/mol
Topological Polar Surface Area129 Ų
Heavy Atom Count18
Formal Charge0
Complexity414
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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