(2S,6S)-2-(cyclohexen-1-ylmethyl)-6-methyl-2H-pyran-5-one

C13H18O2 — CID 15038125

IUPAC(2S,6S)-2-(cyclohexen-1-ylmethyl)-6-methyl-2H-pyran-5-one
SMILESC[C@@H]1O[C@@H](CC2=CCCCC2)C=CC1=O
InChIInChI=1S/C13H18O2/c1-10-13(14)8-7-12(15-10)9-11-5-3-2-4-6-11/h5,7-8,10,12H,2-4,6,9H2,1H3/t10-,12+/m0/s1
InChIKeyFWTRHQBBAJFHOA-CMPLNLGQSA-N
MW206.29 g/mol
LogP2.79
Rot. Bonds2

About (2S,6S)-2-(cyclohexen-1-ylmethyl)-6-methyl-2H-pyran-5-one

(2S,6S)-2-(cyclohexen-1-ylmethyl)-6-methyl-2H-pyran-5-one (PubChem CID 15038125) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is (2S,6S)-2-(cyclohexen-1-ylmethyl)-6-methyl-2H-pyran-5-one.

Molecular Properties

Compound Name(2S,6S)-2-(cyclohexen-1-ylmethyl)-6-methyl-2H-pyran-5-one
PubChem CID15038125
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name(2S,6S)-2-(cyclohexen-1-ylmethyl)-6-methyl-2H-pyran-5-one
SMILESC[C@@H]1O[C@@H](CC2=CCCCC2)C=CC1=O
InChIInChI=1S/C13H18O2/c1-10-13(14)8-7-12(15-10)9-11-5-3-2-4-6-11/h5,7-8,10,12H,2-4,6,9H2,1H3/t10-,12+/m0/s1
InChIKeyFWTRHQBBAJFHOA-CMPLNLGQSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.79
H-Bond Donors ≤ 50
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 (2S,6S)-2-(cyclohexen-1-ylmethyl)-6-methyl-2H-pyran-5-one?
The IUPAC name of (2S,6S)-2-(cyclohexen-1-ylmethyl)-6-methyl-2H-pyran-5-one (CID 15038125) is (2S,6S)-2-(cyclohexen-1-ylmethyl)-6-methyl-2H-pyran-5-one.
What is the SMILES notation for (2S,6S)-2-(cyclohexen-1-ylmethyl)-6-methyl-2H-pyran-5-one?
The canonical SMILES for (2S,6S)-2-(cyclohexen-1-ylmethyl)-6-methyl-2H-pyran-5-one is C[C@@H]1O[C@@H](CC2=CCCCC2)C=CC1=O.
What is the InChIKey of (2S,6S)-2-(cyclohexen-1-ylmethyl)-6-methyl-2H-pyran-5-one?
The InChIKey is FWTRHQBBAJFHOA-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H18O2/c1-10-13(14)8-7-12(15-10)9-11-5-3-2-4-6-11/h5,7-8,10,12H,2-4,6,9H2,1H3/t10-,12+/m0/s1.
What are the key properties of (2S,6S)-2-(cyclohexen-1-ylmethyl)-6-methyl-2H-pyran-5-one?
(2S,6S)-2-(cyclohexen-1-ylmethyl)-6-methyl-2H-pyran-5-one has a molecular weight of 206.29 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-(cyclohexen-1-ylmethyl)-6-methyl-2H-pyran-5-one is sourced from PubChem (CID 15038125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).