(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyl-4-propan-2-yloctan-3-one

C12H24O6 — CID 54303416

IUPAC(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyl-4-propan-2-yloctan-3-one
SMILESCC(C)C(=O)[C@@](O)(C(C)C)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C12H24O6/c1-6(2)10(16)12(18,7(3)4)11(17)9(15)8(14)5-13/h6-9,11,13-15,17-18H,5H2,1-4H3/t8-,9+,11+,12+/m1/s1
InChIKeySFVATAXCMXIHLI-QCZKYFFMSA-N
MW264.32 g/mol
LogP-1.33
Rot. Bonds7

About (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyl-4-propan-2-yloctan-3-one

(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyl-4-propan-2-yloctan-3-one (PubChem CID 54303416) has the molecular formula C12H24O6 and a molecular weight of 264.32 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyl-4-propan-2-yloctan-3-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyl-4-propan-2-yloctan-3-one
PubChem CID54303416
Molecular FormulaC12H24O6
Molecular Weight264.32 g/mol
Exact Mass264.16
IUPAC Name(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyl-4-propan-2-yloctan-3-one
SMILESCC(C)C(=O)[C@@](O)(C(C)C)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C12H24O6/c1-6(2)10(16)12(18,7(3)4)11(17)9(15)8(14)5-13/h6-9,11,13-15,17-18H,5H2,1-4H3/t8-,9+,11+,12+/m1/s1
InChIKeySFVATAXCMXIHLI-QCZKYFFMSA-N
XLogP-1.33
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 5-1.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyl-4-propan-2-yloctan-3-one with MolForge

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Related Compounds

2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid
CID 22856678
(2R,3R,4R,5R)-2-amino-2,3,4,5,6-pentahydroxyhexanoic acid
CID 163211863
N-acetyl-N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]acetamide
CID 141249710
tetrakis(2-ethyl-2,3,4,5,6-pentahydroxyhexanoate);zirconium(4+)
CID 173177630
(2R,3R,4S,5R)-2-acetamido-2,3,4,5,6-pentahydroxyhexanoic acid
CID 89051494
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-methylselanylhexanoyl chloride
CID 172712977
6-amino-5-methylhexane-1,2,3,4,5-pentol
CID 174511102
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyloctan-3-one
CID 139765414
(5S)-5-bromo-1,2,3,4,5-pentahydroxyundecan-6-one
CID 174304395
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
(5R,6S,7R)-4,4-diamino-5,6,7,8-tetrahydroxyoctane-2,3-dione
CID 87427473
(4R,5S,6R)-4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one
CID 89221826

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyl-4-propan-2-yloctan-3-one?
The IUPAC name of (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyl-4-propan-2-yloctan-3-one (CID 54303416) is (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyl-4-propan-2-yloctan-3-one.
What is the SMILES notation for (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyl-4-propan-2-yloctan-3-one?
The canonical SMILES for (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyl-4-propan-2-yloctan-3-one is CC(C)C(=O)[C@@](O)(C(C)C)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyl-4-propan-2-yloctan-3-one?
The InChIKey is SFVATAXCMXIHLI-QCZKYFFMSA-N. The full InChI is InChI=1S/C12H24O6/c1-6(2)10(16)12(18,7(3)4)11(17)9(15)8(14)5-13/h6-9,11,13-15,17-18H,5H2,1-4H3/t8-,9+,11+,12+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyl-4-propan-2-yloctan-3-one?
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyl-4-propan-2-yloctan-3-one has a molecular weight of 264.32 g/mol, XLogP of -1.33, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyl-4-propan-2-yloctan-3-one is sourced from PubChem (CID 54303416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).