(9S,10R,11R)-7,9,10,11,12-pentahydroxy-8-oxododecanoic acid

C12H22O8 — CID 123563472

IUPAC(9S,10R,11R)-7,9,10,11,12-pentahydroxy-8-oxododecanoic acid
SMILESO=C(O)CCCCCC(O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H22O8/c13-6-8(15)11(19)12(20)10(18)7(14)4-2-1-3-5-9(16)17/h7-8,11-15,19-20H,1-6H2,(H,16,17)/t7?,8-,11-,12-/m1/s1
InChIKeyXSTOQMVDOOOODF-WNQFRZNLSA-N
MW294.30 g/mol
LogP-1.97
Rot. Bonds11

About (9S,10R,11R)-7,9,10,11,12-pentahydroxy-8-oxododecanoic acid

(9S,10R,11R)-7,9,10,11,12-pentahydroxy-8-oxododecanoic acid (PubChem CID 123563472) has the molecular formula C12H22O8 and a molecular weight of 294.30 g/mol. Its IUPAC name is (9S,10R,11R)-7,9,10,11,12-pentahydroxy-8-oxododecanoic acid.

Molecular Properties

Compound Name(9S,10R,11R)-7,9,10,11,12-pentahydroxy-8-oxododecanoic acid
PubChem CID123563472
Molecular FormulaC12H22O8
Molecular Weight294.30 g/mol
Exact Mass294.13
IUPAC Name(9S,10R,11R)-7,9,10,11,12-pentahydroxy-8-oxododecanoic acid
SMILESO=C(O)CCCCCC(O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H22O8/c13-6-8(15)11(19)12(20)10(18)7(14)4-2-1-3-5-9(16)17/h7-8,11-15,19-20H,1-6H2,(H,16,17)/t7?,8-,11-,12-/m1/s1
InChIKeyXSTOQMVDOOOODF-WNQFRZNLSA-N
XLogP-1.97
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.30
LogP ≤ 5-1.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

19,20,21-trihydroxyhenicosanoic acid
CID 54189389
bis((2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol);tris(16-methylheptadecanoic acid)
CID 122129470
hexadecanoic acid;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 122612949
docosanoic acid;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 122611836
bis(decanoic acid);(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 170842262
(2R,3R,4S)-1,2,3,4,6-pentahydroxytetracos-15-en-5-one
CID 90745019
(2R,3S,4S)-1,2,3,4,6-pentahydroxynonan-5-one
CID 141070842
tris(16-methylheptadecanoic acid);bis((3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one)
CID 159719467
17,18,19-trihydroxypentatriacontanedioic acid
CID 22665136
2-hydroxynonanedioic acid
CID 12760708
octanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol
CID 86758342
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid
CID 122611223

Frequently Asked Questions

What is the IUPAC name of (9S,10R,11R)-7,9,10,11,12-pentahydroxy-8-oxododecanoic acid?
The IUPAC name of (9S,10R,11R)-7,9,10,11,12-pentahydroxy-8-oxododecanoic acid (CID 123563472) is (9S,10R,11R)-7,9,10,11,12-pentahydroxy-8-oxododecanoic acid.
What is the SMILES notation for (9S,10R,11R)-7,9,10,11,12-pentahydroxy-8-oxododecanoic acid?
The canonical SMILES for (9S,10R,11R)-7,9,10,11,12-pentahydroxy-8-oxododecanoic acid is O=C(O)CCCCCC(O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (9S,10R,11R)-7,9,10,11,12-pentahydroxy-8-oxododecanoic acid?
The InChIKey is XSTOQMVDOOOODF-WNQFRZNLSA-N. The full InChI is InChI=1S/C12H22O8/c13-6-8(15)11(19)12(20)10(18)7(14)4-2-1-3-5-9(16)17/h7-8,11-15,19-20H,1-6H2,(H,16,17)/t7?,8-,11-,12-/m1/s1.
What are the key properties of (9S,10R,11R)-7,9,10,11,12-pentahydroxy-8-oxododecanoic acid?
(9S,10R,11R)-7,9,10,11,12-pentahydroxy-8-oxododecanoic acid has a molecular weight of 294.30 g/mol, XLogP of -1.97, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10R,11R)-7,9,10,11,12-pentahydroxy-8-oxododecanoic acid is sourced from PubChem (CID 123563472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).