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

C7H12O3 — CID 11768693

IUPAC(1R,3S)-4-(hydroxymethyl)cyclohex-4-ene-1,3-diol
SMILESOCC1=CC[C@@H](O)C[C@@H]1O
InChIInChI=1S/C7H12O3/c8-4-5-1-2-6(9)3-7(5)10/h1,6-10H,2-4H2/t6-,7+/m1/s1
InChIKeyOJWGVFBWEBOLGV-RQJHMYQMSA-N
MW144.17 g/mol
LogP-0.58
Rot. Bonds1

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

(1R,3S)-4-(hydroxymethyl)cyclohex-4-ene-1,3-diol (PubChem CID 11768693) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is (1R,3S)-4-(hydroxymethyl)cyclohex-4-ene-1,3-diol.

Molecular Properties

Compound Name(1R,3S)-4-(hydroxymethyl)cyclohex-4-ene-1,3-diol
PubChem CID11768693
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name(1R,3S)-4-(hydroxymethyl)cyclohex-4-ene-1,3-diol
SMILESOCC1=CC[C@@H](O)C[C@@H]1O
InChIInChI=1S/C7H12O3/c8-4-5-1-2-6(9)3-7(5)10/h1,6-10H,2-4H2/t6-,7+/m1/s1
InChIKeyOJWGVFBWEBOLGV-RQJHMYQMSA-N
XLogP-0.58
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3R)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 166679986
(1S,4S)-4-amino-2-(hydroxymethyl)cyclopent-2-en-1-ol
CID 66806176
4-amino-2-(hydroxymethyl)cyclohexa-2,4-dien-1-ol
CID 89018036
4-(hydroxymethyl)cyclohex-3-en-1-ol
CID 130125298
tetrakis((6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methanol);titanium
CID 177408471
5-prop-1-en-2-yl-2-(trimethylsilylmethyl)cyclohex-2-en-1-ol
CID 71330339
(1S,3S)-cyclohept-5-ene-1,3-diol
CID 10909592
8-methyl-8-azabicyclo[3.2.1]oct-1(7)-en-3-ol
CID 123265362
(3aS,5aR,9R,10aS)-9-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydrocyclohepta[e]indene-2,6-dione
CID 163075814
3-(hydroxymethyl)-4,6-dimethylcyclohex-2-ene-1-sulfinamide
CID 167013958
4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-ol
CID 14829019
4-hydroxy-10-(hydroxymethyl)-2,6-dimethyltricyclo[5.3.1.02,6]undec-9-en-8-one
CID 162951063

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-4-(hydroxymethyl)cyclohex-4-ene-1,3-diol?
The IUPAC name of (1R,3S)-4-(hydroxymethyl)cyclohex-4-ene-1,3-diol (CID 11768693) is (1R,3S)-4-(hydroxymethyl)cyclohex-4-ene-1,3-diol.
What is the SMILES notation for (1R,3S)-4-(hydroxymethyl)cyclohex-4-ene-1,3-diol?
The canonical SMILES for (1R,3S)-4-(hydroxymethyl)cyclohex-4-ene-1,3-diol is OCC1=CC[C@@H](O)C[C@@H]1O.
What is the InChIKey of (1R,3S)-4-(hydroxymethyl)cyclohex-4-ene-1,3-diol?
The InChIKey is OJWGVFBWEBOLGV-RQJHMYQMSA-N. The full InChI is InChI=1S/C7H12O3/c8-4-5-1-2-6(9)3-7(5)10/h1,6-10H,2-4H2/t6-,7+/m1/s1.
What are the key properties of (1R,3S)-4-(hydroxymethyl)cyclohex-4-ene-1,3-diol?
(1R,3S)-4-(hydroxymethyl)cyclohex-4-ene-1,3-diol has a molecular weight of 144.17 g/mol, XLogP of -0.58, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-4-(hydroxymethyl)cyclohex-4-ene-1,3-diol is sourced from PubChem (CID 11768693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).