(1R,2R,4S)-6-(hydroxymethyl)-5-pentylcyclohex-5-ene-1,2,4-triol

C12H22O4 — CID 170989053

IUPAC(1R,2R,4S)-6-(hydroxymethyl)-5-pentylcyclohex-5-ene-1,2,4-triol
SMILESCCCCCC1=C(CO)[C@@H](O)[C@H](O)C[C@@H]1O
InChIInChI=1S/C12H22O4/c1-2-3-4-5-8-9(7-13)12(16)11(15)6-10(8)14/h10-16H,2-7H2,1H3/t10-,11+,12+/m0/s1
InChIKeyXUROSAIBLRQNMC-QJPTWQEYSA-N
MW230.30 g/mol
LogP0.34
Rot. Bonds5

About (1R,2R,4S)-6-(hydroxymethyl)-5-pentylcyclohex-5-ene-1,2,4-triol

(1R,2R,4S)-6-(hydroxymethyl)-5-pentylcyclohex-5-ene-1,2,4-triol (PubChem CID 170989053) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is (1R,2R,4S)-6-(hydroxymethyl)-5-pentylcyclohex-5-ene-1,2,4-triol.

Molecular Properties

Compound Name(1R,2R,4S)-6-(hydroxymethyl)-5-pentylcyclohex-5-ene-1,2,4-triol
PubChem CID170989053
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(1R,2R,4S)-6-(hydroxymethyl)-5-pentylcyclohex-5-ene-1,2,4-triol
SMILESCCCCCC1=C(CO)[C@@H](O)[C@H](O)C[C@@H]1O
InChIInChI=1S/C12H22O4/c1-2-3-4-5-8-9(7-13)12(16)11(15)6-10(8)14/h10-16H,2-7H2,1H3/t10-,11+,12+/m0/s1
InChIKeyXUROSAIBLRQNMC-QJPTWQEYSA-N
XLogP0.34
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-dihydroxy-3-(hydroxymethyl)-2-pentylcyclohex-2-en-1-one
CID 51136325
2-(hydroxymethyl)-4,4-dimethyl-3-pentylcyclopent-2-en-1-ol
CID 14784789
(2-hexyl-3-methylcycloprop-2-en-1-yl)methanol
CID 102457490
(1R,2R,3S,6R,7S)-4-undecyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol
CID 101071845
(1R,2S,3R,6S,7S)-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol
CID 51015582
(3R,4R)-3,4-dihydroxy-6-nonyloxan-2-one
CID 162965017
(2-octylphenyl)methanol
CID 19826681
[(1E)-2-pentylcyclotetradecen-1-yl]methanol
CID 13438654
hexane;hypochlorous acid
CID 88775298
(4R)-4-hydroxy-2-pentylcyclopent-2-en-1-one
CID 13158022
2-heptylidene-3-hexyl-5-methylcyclohex-3-en-1-ol
CID 71428384
cis-(1R,2R)-2-butylcyclopropan-1-ol
CID 14453673

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-6-(hydroxymethyl)-5-pentylcyclohex-5-ene-1,2,4-triol?
The IUPAC name of (1R,2R,4S)-6-(hydroxymethyl)-5-pentylcyclohex-5-ene-1,2,4-triol (CID 170989053) is (1R,2R,4S)-6-(hydroxymethyl)-5-pentylcyclohex-5-ene-1,2,4-triol.
What is the SMILES notation for (1R,2R,4S)-6-(hydroxymethyl)-5-pentylcyclohex-5-ene-1,2,4-triol?
The canonical SMILES for (1R,2R,4S)-6-(hydroxymethyl)-5-pentylcyclohex-5-ene-1,2,4-triol is CCCCCC1=C(CO)[C@@H](O)[C@H](O)C[C@@H]1O.
What is the InChIKey of (1R,2R,4S)-6-(hydroxymethyl)-5-pentylcyclohex-5-ene-1,2,4-triol?
The InChIKey is XUROSAIBLRQNMC-QJPTWQEYSA-N. The full InChI is InChI=1S/C12H22O4/c1-2-3-4-5-8-9(7-13)12(16)11(15)6-10(8)14/h10-16H,2-7H2,1H3/t10-,11+,12+/m0/s1.
What are the key properties of (1R,2R,4S)-6-(hydroxymethyl)-5-pentylcyclohex-5-ene-1,2,4-triol?
(1R,2R,4S)-6-(hydroxymethyl)-5-pentylcyclohex-5-ene-1,2,4-triol has a molecular weight of 230.30 g/mol, XLogP of 0.34, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-6-(hydroxymethyl)-5-pentylcyclohex-5-ene-1,2,4-triol is sourced from PubChem (CID 170989053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).