(1S,3S)-cyclohept-5-ene-1,3-diol

C7H12O2 — CID 10909592

IUPAC(1S,3S)-cyclohept-5-ene-1,3-diol
SMILESO[C@H]1CC=CC[C@H](O)C1
InChIInChI=1S/C7H12O2/c8-6-3-1-2-4-7(9)5-6/h1-2,6-9H,3-5H2/t6-,7-/m0/s1
InChIKeyJPBVKOCCOBPWCZ-BQBZGAKWSA-N
MW128.17 g/mol
LogP0.45
Rot. Bonds

About (1S,3S)-cyclohept-5-ene-1,3-diol

(1S,3S)-cyclohept-5-ene-1,3-diol (PubChem CID 10909592) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (1S,3S)-cyclohept-5-ene-1,3-diol.

Molecular Properties

Compound Name(1S,3S)-cyclohept-5-ene-1,3-diol
PubChem CID10909592
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(1S,3S)-cyclohept-5-ene-1,3-diol
SMILESO[C@H]1CC=CC[C@H](O)C1
InChIInChI=1S/C7H12O2/c8-6-3-1-2-4-7(9)5-6/h1-2,6-9H,3-5H2/t6-,7-/m0/s1
InChIKeyJPBVKOCCOBPWCZ-BQBZGAKWSA-N
XLogP0.45
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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,3S)-cyclohept-5-ene-1,3-diol?
The IUPAC name of (1S,3S)-cyclohept-5-ene-1,3-diol (CID 10909592) is (1S,3S)-cyclohept-5-ene-1,3-diol.
What is the SMILES notation for (1S,3S)-cyclohept-5-ene-1,3-diol?
The canonical SMILES for (1S,3S)-cyclohept-5-ene-1,3-diol is O[C@H]1CC=CC[C@H](O)C1.
What is the InChIKey of (1S,3S)-cyclohept-5-ene-1,3-diol?
The InChIKey is JPBVKOCCOBPWCZ-BQBZGAKWSA-N. The full InChI is InChI=1S/C7H12O2/c8-6-3-1-2-4-7(9)5-6/h1-2,6-9H,3-5H2/t6-,7-/m0/s1.
What are the key properties of (1S,3S)-cyclohept-5-ene-1,3-diol?
(1S,3S)-cyclohept-5-ene-1,3-diol has a molecular weight of 128.17 g/mol, XLogP of 0.45, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-cyclohept-5-ene-1,3-diol is sourced from PubChem (CID 10909592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).