[(4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] octanoate

C15H28O6 — CID 59971088

IUPAC[(4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] octanoate
SMILESCCCCCCCC(=O)OC1CC(CO)[C@H](O)C(O)C1O
InChIInChI=1S/C15H28O6/c1-2-3-4-5-6-7-12(17)21-11-8-10(9-16)13(18)15(20)14(11)19/h10-11,13-16,18-20H,2-9H2,1H3/t10?,11?,13-,14?,15?/m0/s1
InChIKeyGXQAOJXPTKQNOU-QIUSFHBQSA-N
MW304.38 g/mol
LogP0.35
Rot. Bonds8

About [(4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] octanoate

[(4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] octanoate (PubChem CID 59971088) has the molecular formula C15H28O6 and a molecular weight of 304.38 g/mol. Its IUPAC name is [(4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] octanoate.

Molecular Properties

Compound Name[(4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] octanoate
PubChem CID59971088
Molecular FormulaC15H28O6
Molecular Weight304.38 g/mol
Exact Mass304.19
IUPAC Name[(4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] octanoate
SMILESCCCCCCCC(=O)OC1CC(CO)[C@H](O)C(O)C1O
InChIInChI=1S/C15H28O6/c1-2-3-4-5-6-7-12(17)21-11-8-10(9-16)13(18)15(20)14(11)19/h10-11,13-16,18-20H,2-9H2,1H3/t10?,11?,13-,14?,15?/m0/s1
InChIKeyGXQAOJXPTKQNOU-QIUSFHBQSA-N
XLogP0.35
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 101479757
[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 102152298
(2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate
CID 164776701
[(3R,5S)-5-hexanoyloxy-4-hydroxyoxan-3-yl] hexanoate
CID 129219687
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
(4-docosanoyloxyoxolan-3-yl) docosanoate
CID 22892352
[(1R,2R)-2-hydroxycyclohexyl] decanoate
CID 122221487
cyclopropyl decanoate
CID 154321154
[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexadecanoate
CID 67315112
[4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate
CID 58711194
[(2S,3R)-2-(hydroxymethyl)-5-oxooxolan-3-yl] tetradecanoate
CID 11359830
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hexanoate
CID 164608558

Frequently Asked Questions

What is the IUPAC name of [(4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] octanoate?
The IUPAC name of [(4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] octanoate (CID 59971088) is [(4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] octanoate.
What is the SMILES notation for [(4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] octanoate?
The canonical SMILES for [(4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] octanoate is CCCCCCCC(=O)OC1CC(CO)[C@H](O)C(O)C1O.
What is the InChIKey of [(4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] octanoate?
The InChIKey is GXQAOJXPTKQNOU-QIUSFHBQSA-N. The full InChI is InChI=1S/C15H28O6/c1-2-3-4-5-6-7-12(17)21-11-8-10(9-16)13(18)15(20)14(11)19/h10-11,13-16,18-20H,2-9H2,1H3/t10?,11?,13-,14?,15?/m0/s1.
What are the key properties of [(4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] octanoate?
[(4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] octanoate has a molecular weight of 304.38 g/mol, XLogP of 0.35, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] octanoate is sourced from PubChem (CID 59971088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).