(3R,4R,5R)-3,4-diacetyl-3,4,5,6-tetrahydroxy-7-oxooctanoic acid

C12H18O9 — CID 141451459

IUPAC(3R,4R,5R)-3,4-diacetyl-3,4,5,6-tetrahydroxy-7-oxooctanoic acid
SMILESCC(=O)C(O)[C@@H](O)[C@](O)(C(C)=O)[C@](O)(CC(=O)O)C(C)=O
InChIInChI=1S/C12H18O9/c1-5(13)9(18)10(19)12(21,7(3)15)11(20,6(2)14)4-8(16)17/h9-10,18-21H,4H2,1-3H3,(H,16,17)/t9?,10-,11+,12-/m1/s1
InChIKeyKPQGIJVTPZBJAY-FGNRJIRKSA-N
MW306.27 g/mol
LogP-2.59
Rot. Bonds8

About (3R,4R,5R)-3,4-diacetyl-3,4,5,6-tetrahydroxy-7-oxooctanoic acid

(3R,4R,5R)-3,4-diacetyl-3,4,5,6-tetrahydroxy-7-oxooctanoic acid (PubChem CID 141451459) has the molecular formula C12H18O9 and a molecular weight of 306.27 g/mol. Its IUPAC name is (3R,4R,5R)-3,4-diacetyl-3,4,5,6-tetrahydroxy-7-oxooctanoic acid.

Molecular Properties

Compound Name(3R,4R,5R)-3,4-diacetyl-3,4,5,6-tetrahydroxy-7-oxooctanoic acid
PubChem CID141451459
Molecular FormulaC12H18O9
Molecular Weight306.27 g/mol
Exact Mass306.10
IUPAC Name(3R,4R,5R)-3,4-diacetyl-3,4,5,6-tetrahydroxy-7-oxooctanoic acid
SMILESCC(=O)C(O)[C@@H](O)[C@](O)(C(C)=O)[C@](O)(CC(=O)O)C(C)=O
InChIInChI=1S/C12H18O9/c1-5(13)9(18)10(19)12(21,7(3)15)11(20,6(2)14)4-8(16)17/h9-10,18-21H,4H2,1-3H3,(H,16,17)/t9?,10-,11+,12-/m1/s1
InChIKeyKPQGIJVTPZBJAY-FGNRJIRKSA-N
XLogP-2.59
TPSA169.43 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 5-2.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

3,4-diacetyl-2,3,4,5,6-pentahydroxy-7-oxooctanal
CID 174490725
N-[(4R,5R,6S,7R)-5,6-diacetyl-5,6,7,8-tetrahydroxy-2,3,9-trioxodecan-4-yl]butanamide
CID 22842147
(2R,3S,4R)-3-acetyl-3,4,5-trihydroxy-6-oxo-2-(2-oxopropyl)heptanal
CID 154634441
(3S)-3,5-dihydroxy-3-methyl-5-phosphanylpentanoic acid
CID 174815792
ethanethioic S-acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 174953632
bis(3-ethyl-2-hydroxypentane-1,2,3-tricarboxylic acid);bis(propan-2-ol);zirconium
CID 173047546
acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol
CID 174618954
3-hydroxy-3-(trideuteriomethyl)pentanedioic acid
CID 15558722
3,3-diacetyl-4-oxopentanoic acid;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CID 160911140
azane;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173214936
acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;λ2-plumbane
CID 173011758
1,1-dihydroxypropan-2-one;bis(2-hydroxyacetic acid)
CID 160783173

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-3,4-diacetyl-3,4,5,6-tetrahydroxy-7-oxooctanoic acid?
The IUPAC name of (3R,4R,5R)-3,4-diacetyl-3,4,5,6-tetrahydroxy-7-oxooctanoic acid (CID 141451459) is (3R,4R,5R)-3,4-diacetyl-3,4,5,6-tetrahydroxy-7-oxooctanoic acid.
What is the SMILES notation for (3R,4R,5R)-3,4-diacetyl-3,4,5,6-tetrahydroxy-7-oxooctanoic acid?
The canonical SMILES for (3R,4R,5R)-3,4-diacetyl-3,4,5,6-tetrahydroxy-7-oxooctanoic acid is CC(=O)C(O)[C@@H](O)[C@](O)(C(C)=O)[C@](O)(CC(=O)O)C(C)=O.
What is the InChIKey of (3R,4R,5R)-3,4-diacetyl-3,4,5,6-tetrahydroxy-7-oxooctanoic acid?
The InChIKey is KPQGIJVTPZBJAY-FGNRJIRKSA-N. The full InChI is InChI=1S/C12H18O9/c1-5(13)9(18)10(19)12(21,7(3)15)11(20,6(2)14)4-8(16)17/h9-10,18-21H,4H2,1-3H3,(H,16,17)/t9?,10-,11+,12-/m1/s1.
What are the key properties of (3R,4R,5R)-3,4-diacetyl-3,4,5,6-tetrahydroxy-7-oxooctanoic acid?
(3R,4R,5R)-3,4-diacetyl-3,4,5,6-tetrahydroxy-7-oxooctanoic acid has a molecular weight of 306.27 g/mol, XLogP of -2.59, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-3,4-diacetyl-3,4,5,6-tetrahydroxy-7-oxooctanoic acid is sourced from PubChem (CID 141451459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).