(1S,2S,5S)-5-(hydroxymethyl)cyclohex-3-ene-1,2-diol

C7H12O3 — CID 101134845

IUPAC(1S,2S,5S)-5-(hydroxymethyl)cyclohex-3-ene-1,2-diol
SMILESOC[C@@H]1C=C[C@H](O)[C@@H](O)C1
InChIInChI=1S/C7H12O3/c8-4-5-1-2-6(9)7(10)3-5/h1-2,5-10H,3-4H2/t5-,6+,7+/m1/s1
InChIKeySPSIWVWVYFRQEE-VQVTYTSYSA-N
MW144.17 g/mol
LogP-0.72
Rot. Bonds1

About (1S,2S,5S)-5-(hydroxymethyl)cyclohex-3-ene-1,2-diol

(1S,2S,5S)-5-(hydroxymethyl)cyclohex-3-ene-1,2-diol (PubChem CID 101134845) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is (1S,2S,5S)-5-(hydroxymethyl)cyclohex-3-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2S,5S)-5-(hydroxymethyl)cyclohex-3-ene-1,2-diol
PubChem CID101134845
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name(1S,2S,5S)-5-(hydroxymethyl)cyclohex-3-ene-1,2-diol
SMILESOC[C@@H]1C=C[C@H](O)[C@@H](O)C1
InChIInChI=1S/C7H12O3/c8-4-5-1-2-6(9)7(10)3-5/h1-2,5-10H,3-4H2/t5-,6+,7+/m1/s1
InChIKeySPSIWVWVYFRQEE-VQVTYTSYSA-N
XLogP-0.72
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 ≤ 5-0.72
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 (1S,2S,5S)-5-(hydroxymethyl)cyclohex-3-ene-1,2-diol?
The IUPAC name of (1S,2S,5S)-5-(hydroxymethyl)cyclohex-3-ene-1,2-diol (CID 101134845) is (1S,2S,5S)-5-(hydroxymethyl)cyclohex-3-ene-1,2-diol.
What is the SMILES notation for (1S,2S,5S)-5-(hydroxymethyl)cyclohex-3-ene-1,2-diol?
The canonical SMILES for (1S,2S,5S)-5-(hydroxymethyl)cyclohex-3-ene-1,2-diol is OC[C@@H]1C=C[C@H](O)[C@@H](O)C1.
What is the InChIKey of (1S,2S,5S)-5-(hydroxymethyl)cyclohex-3-ene-1,2-diol?
The InChIKey is SPSIWVWVYFRQEE-VQVTYTSYSA-N. The full InChI is InChI=1S/C7H12O3/c8-4-5-1-2-6(9)7(10)3-5/h1-2,5-10H,3-4H2/t5-,6+,7+/m1/s1.
What are the key properties of (1S,2S,5S)-5-(hydroxymethyl)cyclohex-3-ene-1,2-diol?
(1S,2S,5S)-5-(hydroxymethyl)cyclohex-3-ene-1,2-diol has a molecular weight of 144.17 g/mol, XLogP of -0.72, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-5-(hydroxymethyl)cyclohex-3-ene-1,2-diol is sourced from PubChem (CID 101134845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).