(6S,7R,8R)-4,6,7,8,9-pentahydroxy-2-methyl-5-oxononanoic acid

C10H18O8 — CID 54138203

IUPAC(6S,7R,8R)-4,6,7,8,9-pentahydroxy-2-methyl-5-oxononanoic acid
SMILESCC(CC(O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C10H18O8/c1-4(10(17)18)2-5(12)7(14)9(16)8(15)6(13)3-11/h4-6,8-9,11-13,15-16H,2-3H2,1H3,(H,17,18)/t4?,5?,6-,8-,9-/m1/s1
InChIKeyNZFFVIXSUVKKIV-WFJQSWMUSA-N
MW266.25 g/mol
LogP-2.90
Rot. Bonds8

About (6S,7R,8R)-4,6,7,8,9-pentahydroxy-2-methyl-5-oxononanoic acid

(6S,7R,8R)-4,6,7,8,9-pentahydroxy-2-methyl-5-oxononanoic acid (PubChem CID 54138203) has the molecular formula C10H18O8 and a molecular weight of 266.25 g/mol. Its IUPAC name is (6S,7R,8R)-4,6,7,8,9-pentahydroxy-2-methyl-5-oxononanoic acid.

Molecular Properties

Compound Name(6S,7R,8R)-4,6,7,8,9-pentahydroxy-2-methyl-5-oxononanoic acid
PubChem CID54138203
Molecular FormulaC10H18O8
Molecular Weight266.25 g/mol
Exact Mass266.10
IUPAC Name(6S,7R,8R)-4,6,7,8,9-pentahydroxy-2-methyl-5-oxononanoic acid
SMILESCC(CC(O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C10H18O8/c1-4(10(17)18)2-5(12)7(14)9(16)8(15)6(13)3-11/h4-6,8-9,11-13,15-16H,2-3H2,1H3,(H,17,18)/t4?,5?,6-,8-,9-/m1/s1
InChIKeyNZFFVIXSUVKKIV-WFJQSWMUSA-N
XLogP-2.90
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.25
LogP ≤ 5-2.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (6S,7R,8R)-4,6,7,8,9-pentahydroxy-2-methyl-5-oxononanoic acid with MolForge

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Related Compounds

(5R,6S,7R)-3,5,6,7,8-pentahydroxyoctan-4-one
CID 141162248
(2R,3R,4R,6R,7R,8S)-1,2,3,4,6,7,8,9-octahydroxynonan-5-one
CID 54572556
(2R,3S,4S)-1,2,3,4,6-pentahydroxynonan-5-one
CID 141070842
2,3,4,5-tetrahydroxypentanoic acid
CID 10264
(2S,3R,4S,6S,7S,8R,9R)-1,2,3,4,6,7,8,9-octahydroxydecan-5-one
CID 56619103
(3S,4R,5R)-1,1,3,4,5,6-hexahydroxyhexan-2-one
CID 150795410
(4R,5S,6R,7R)-2,4,5,6,7,8-hexahydroxyoctan-3-one
CID 174187958
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctan-3-one
CID 139765414
2-aminopropanoic acid;hexane-1,2,3,4,5,6-hexol
CID 174331247
(2S,3R,4R,5S,6R,8S,9R,10R,11S,12R,13R)-1,2,3,4,5,6,8,9,10,11,12,13-dodecahydroxytetradecan-7-one
CID 54524447
(9S,10R,11R)-7,9,10,11,12-pentahydroxy-8-oxododecanoic acid
CID 123563472
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112

Frequently Asked Questions

What is the IUPAC name of (6S,7R,8R)-4,6,7,8,9-pentahydroxy-2-methyl-5-oxononanoic acid?
The IUPAC name of (6S,7R,8R)-4,6,7,8,9-pentahydroxy-2-methyl-5-oxononanoic acid (CID 54138203) is (6S,7R,8R)-4,6,7,8,9-pentahydroxy-2-methyl-5-oxononanoic acid.
What is the SMILES notation for (6S,7R,8R)-4,6,7,8,9-pentahydroxy-2-methyl-5-oxononanoic acid?
The canonical SMILES for (6S,7R,8R)-4,6,7,8,9-pentahydroxy-2-methyl-5-oxononanoic acid is CC(CC(O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O.
What is the InChIKey of (6S,7R,8R)-4,6,7,8,9-pentahydroxy-2-methyl-5-oxononanoic acid?
The InChIKey is NZFFVIXSUVKKIV-WFJQSWMUSA-N. The full InChI is InChI=1S/C10H18O8/c1-4(10(17)18)2-5(12)7(14)9(16)8(15)6(13)3-11/h4-6,8-9,11-13,15-16H,2-3H2,1H3,(H,17,18)/t4?,5?,6-,8-,9-/m1/s1.
What are the key properties of (6S,7R,8R)-4,6,7,8,9-pentahydroxy-2-methyl-5-oxononanoic acid?
(6S,7R,8R)-4,6,7,8,9-pentahydroxy-2-methyl-5-oxononanoic acid has a molecular weight of 266.25 g/mol, XLogP of -2.90, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,8R)-4,6,7,8,9-pentahydroxy-2-methyl-5-oxononanoic acid is sourced from PubChem (CID 54138203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).