(3S,4S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid

C15H28O8 — CID 10830669

IUPAC(3S,4S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid
SMILESCCCC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C)CC(=O)O
InChIInChI=1S/C15H28O8/c1-3-4-5-9(8(2)6-11(17)18)22-15-14(21)13(20)12(19)10(7-16)23-15/h8-10,12-16,19-21H,3-7H2,1-2H3,(H,17,18)/t8-,9-,10+,12+,13-,14+,15+/m0/s1
InChIKeyGXJOFLPBVXYYSQ-SXKHRBNSSA-N
MW336.38 g/mol
LogP-0.53
Rot. Bonds9

About (3S,4S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid

(3S,4S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid (PubChem CID 10830669) has the molecular formula C15H28O8 and a molecular weight of 336.38 g/mol. Its IUPAC name is (3S,4S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid.

Molecular Properties

Compound Name(3S,4S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid
PubChem CID10830669
Molecular FormulaC15H28O8
Molecular Weight336.38 g/mol
Exact Mass336.18
IUPAC Name(3S,4S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid
SMILESCCCC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C)CC(=O)O
InChIInChI=1S/C15H28O8/c1-3-4-5-9(8(2)6-11(17)18)22-15-14(21)13(20)12(19)10(7-16)23-15/h8-10,12-16,19-21H,3-7H2,1-2H3,(H,17,18)/t8-,9-,10+,12+,13-,14+,15+/m0/s1
InChIKeyGXJOFLPBVXYYSQ-SXKHRBNSSA-N
XLogP-0.53
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 5-0.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Methyl Glucose Laurate
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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid?
The IUPAC name of (3S,4S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid (CID 10830669) is (3S,4S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid.
What is the SMILES notation for (3S,4S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid?
The canonical SMILES for (3S,4S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid is CCCC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C)CC(=O)O.
What is the InChIKey of (3S,4S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid?
The InChIKey is GXJOFLPBVXYYSQ-SXKHRBNSSA-N. The full InChI is InChI=1S/C15H28O8/c1-3-4-5-9(8(2)6-11(17)18)22-15-14(21)13(20)12(19)10(7-16)23-15/h8-10,12-16,19-21H,3-7H2,1-2H3,(H,17,18)/t8-,9-,10+,12+,13-,14+,15+/m0/s1.
What are the key properties of (3S,4S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid?
(3S,4S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid has a molecular weight of 336.38 g/mol, XLogP of -0.53, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid is sourced from PubChem (CID 10830669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).