(1S,5R)-5-[[(2S,3S)-3-ethyloxiran-2-yl]methyl]-2-(hydroxymethyl)cyclopent-2-en-1-ol

C11H18O3 — CID 11275639

IUPAC(1S,5R)-5-[[(2S,3S)-3-ethyloxiran-2-yl]methyl]-2-(hydroxymethyl)cyclopent-2-en-1-ol
SMILESCC[C@@H]1O[C@H]1C[C@H]1CC=C(CO)[C@H]1O
InChIInChI=1S/C11H18O3/c1-2-9-10(14-9)5-7-3-4-8(6-12)11(7)13/h4,7,9-13H,2-3,5-6H2,1H3/t7-,9+,10+,11+/m1/s1
InChIKeyVMWLSRTVOZWJGO-PXIYARARSA-N
MW198.26 g/mol
LogP0.85
Rot. Bonds4

About (1S,5R)-5-[[(2S,3S)-3-ethyloxiran-2-yl]methyl]-2-(hydroxymethyl)cyclopent-2-en-1-ol

(1S,5R)-5-[[(2S,3S)-3-ethyloxiran-2-yl]methyl]-2-(hydroxymethyl)cyclopent-2-en-1-ol (PubChem CID 11275639) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (1S,5R)-5-[[(2S,3S)-3-ethyloxiran-2-yl]methyl]-2-(hydroxymethyl)cyclopent-2-en-1-ol.

Molecular Properties

Compound Name(1S,5R)-5-[[(2S,3S)-3-ethyloxiran-2-yl]methyl]-2-(hydroxymethyl)cyclopent-2-en-1-ol
PubChem CID11275639
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(1S,5R)-5-[[(2S,3S)-3-ethyloxiran-2-yl]methyl]-2-(hydroxymethyl)cyclopent-2-en-1-ol
SMILESCC[C@@H]1O[C@H]1C[C@H]1CC=C(CO)[C@H]1O
InChIInChI=1S/C11H18O3/c1-2-9-10(14-9)5-7-3-4-8(6-12)11(7)13/h4,7,9-13H,2-3,5-6H2,1H3/t7-,9+,10+,11+/m1/s1
InChIKeyVMWLSRTVOZWJGO-PXIYARARSA-N
XLogP0.85
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-5-[[(2S,3S)-3-ethyloxiran-2-yl]methyl]-2-(hydroxymethyl)cyclopent-2-en-1-ol?
The IUPAC name of (1S,5R)-5-[[(2S,3S)-3-ethyloxiran-2-yl]methyl]-2-(hydroxymethyl)cyclopent-2-en-1-ol (CID 11275639) is (1S,5R)-5-[[(2S,3S)-3-ethyloxiran-2-yl]methyl]-2-(hydroxymethyl)cyclopent-2-en-1-ol.
What is the SMILES notation for (1S,5R)-5-[[(2S,3S)-3-ethyloxiran-2-yl]methyl]-2-(hydroxymethyl)cyclopent-2-en-1-ol?
The canonical SMILES for (1S,5R)-5-[[(2S,3S)-3-ethyloxiran-2-yl]methyl]-2-(hydroxymethyl)cyclopent-2-en-1-ol is CC[C@@H]1O[C@H]1C[C@H]1CC=C(CO)[C@H]1O.
What is the InChIKey of (1S,5R)-5-[[(2S,3S)-3-ethyloxiran-2-yl]methyl]-2-(hydroxymethyl)cyclopent-2-en-1-ol?
The InChIKey is VMWLSRTVOZWJGO-PXIYARARSA-N. The full InChI is InChI=1S/C11H18O3/c1-2-9-10(14-9)5-7-3-4-8(6-12)11(7)13/h4,7,9-13H,2-3,5-6H2,1H3/t7-,9+,10+,11+/m1/s1.
What are the key properties of (1S,5R)-5-[[(2S,3S)-3-ethyloxiran-2-yl]methyl]-2-(hydroxymethyl)cyclopent-2-en-1-ol?
(1S,5R)-5-[[(2S,3S)-3-ethyloxiran-2-yl]methyl]-2-(hydroxymethyl)cyclopent-2-en-1-ol has a molecular weight of 198.26 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-5-[[(2S,3S)-3-ethyloxiran-2-yl]methyl]-2-(hydroxymethyl)cyclopent-2-en-1-ol is sourced from PubChem (CID 11275639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).