(1R,6S)-6-(hydroxymethyl)-4-methylcyclohex-4-ene-1,3-diol

C8H14O3 — CID 131155270

IUPAC(1R,6S)-6-(hydroxymethyl)-4-methylcyclohex-4-ene-1,3-diol
SMILESCC1=C[C@@H](CO)[C@H](O)CC1O
InChIInChI=1S/C8H14O3/c1-5-2-6(4-9)8(11)3-7(5)10/h2,6-11H,3-4H2,1H3/t6-,7?,8+/m0/s1
InChIKeyYRPZSNVGTDWSON-YPVSKDHRSA-N
MW158.20 g/mol
LogP-0.33
Rot. Bonds1

About (1R,6S)-6-(hydroxymethyl)-4-methylcyclohex-4-ene-1,3-diol

(1R,6S)-6-(hydroxymethyl)-4-methylcyclohex-4-ene-1,3-diol (PubChem CID 131155270) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is (1R,6S)-6-(hydroxymethyl)-4-methylcyclohex-4-ene-1,3-diol.

Molecular Properties

Compound Name(1R,6S)-6-(hydroxymethyl)-4-methylcyclohex-4-ene-1,3-diol
PubChem CID131155270
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name(1R,6S)-6-(hydroxymethyl)-4-methylcyclohex-4-ene-1,3-diol
SMILESCC1=C[C@@H](CO)[C@H](O)CC1O
InChIInChI=1S/C8H14O3/c1-5-2-6(4-9)8(11)3-7(5)10/h2,6-11H,3-4H2,1H3/t6-,7?,8+/m0/s1
InChIKeyYRPZSNVGTDWSON-YPVSKDHRSA-N
XLogP-0.33
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-(hydroxymethyl)-4-methylcyclohex-4-ene-1,3-diol?
The IUPAC name of (1R,6S)-6-(hydroxymethyl)-4-methylcyclohex-4-ene-1,3-diol (CID 131155270) is (1R,6S)-6-(hydroxymethyl)-4-methylcyclohex-4-ene-1,3-diol.
What is the SMILES notation for (1R,6S)-6-(hydroxymethyl)-4-methylcyclohex-4-ene-1,3-diol?
The canonical SMILES for (1R,6S)-6-(hydroxymethyl)-4-methylcyclohex-4-ene-1,3-diol is CC1=C[C@@H](CO)[C@H](O)CC1O.
What is the InChIKey of (1R,6S)-6-(hydroxymethyl)-4-methylcyclohex-4-ene-1,3-diol?
The InChIKey is YRPZSNVGTDWSON-YPVSKDHRSA-N. The full InChI is InChI=1S/C8H14O3/c1-5-2-6(4-9)8(11)3-7(5)10/h2,6-11H,3-4H2,1H3/t6-,7?,8+/m0/s1.
What are the key properties of (1R,6S)-6-(hydroxymethyl)-4-methylcyclohex-4-ene-1,3-diol?
(1R,6S)-6-(hydroxymethyl)-4-methylcyclohex-4-ene-1,3-diol has a molecular weight of 158.20 g/mol, XLogP of -0.33, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-(hydroxymethyl)-4-methylcyclohex-4-ene-1,3-diol is sourced from PubChem (CID 131155270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).