(2S,6R)-2-(hydroxymethyl)-6-(2-methylcyclohex-2-en-1-yl)-2H-pyran-5-one

C13H18O3 — CID 15024569

IUPAC(2S,6R)-2-(hydroxymethyl)-6-(2-methylcyclohex-2-en-1-yl)-2H-pyran-5-one
SMILESCC1=CCCCC1[C@H]1O[C@H](CO)C=CC1=O
InChIInChI=1S/C13H18O3/c1-9-4-2-3-5-11(9)13-12(15)7-6-10(8-14)16-13/h4,6-7,10-11,13-14H,2-3,5,8H2,1H3/t10-,11?,13+/m0/s1
InChIKeyFCEWXOJDKGXKHN-CCQDYZPNSA-N
MW222.28 g/mol
LogP1.62
Rot. Bonds2

About (2S,6R)-2-(hydroxymethyl)-6-(2-methylcyclohex-2-en-1-yl)-2H-pyran-5-one

(2S,6R)-2-(hydroxymethyl)-6-(2-methylcyclohex-2-en-1-yl)-2H-pyran-5-one (PubChem CID 15024569) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (2S,6R)-2-(hydroxymethyl)-6-(2-methylcyclohex-2-en-1-yl)-2H-pyran-5-one.

Molecular Properties

Compound Name(2S,6R)-2-(hydroxymethyl)-6-(2-methylcyclohex-2-en-1-yl)-2H-pyran-5-one
PubChem CID15024569
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(2S,6R)-2-(hydroxymethyl)-6-(2-methylcyclohex-2-en-1-yl)-2H-pyran-5-one
SMILESCC1=CCCCC1[C@H]1O[C@H](CO)C=CC1=O
InChIInChI=1S/C13H18O3/c1-9-4-2-3-5-11(9)13-12(15)7-6-10(8-14)16-13/h4,6-7,10-11,13-14H,2-3,5,8H2,1H3/t10-,11?,13+/m0/s1
InChIKeyFCEWXOJDKGXKHN-CCQDYZPNSA-N
XLogP1.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.62
H-Bond Donors ≤ 51
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 (2S,6R)-2-(hydroxymethyl)-6-(2-methylcyclohex-2-en-1-yl)-2H-pyran-5-one?
The IUPAC name of (2S,6R)-2-(hydroxymethyl)-6-(2-methylcyclohex-2-en-1-yl)-2H-pyran-5-one (CID 15024569) is (2S,6R)-2-(hydroxymethyl)-6-(2-methylcyclohex-2-en-1-yl)-2H-pyran-5-one.
What is the SMILES notation for (2S,6R)-2-(hydroxymethyl)-6-(2-methylcyclohex-2-en-1-yl)-2H-pyran-5-one?
The canonical SMILES for (2S,6R)-2-(hydroxymethyl)-6-(2-methylcyclohex-2-en-1-yl)-2H-pyran-5-one is CC1=CCCCC1[C@H]1O[C@H](CO)C=CC1=O.
What is the InChIKey of (2S,6R)-2-(hydroxymethyl)-6-(2-methylcyclohex-2-en-1-yl)-2H-pyran-5-one?
The InChIKey is FCEWXOJDKGXKHN-CCQDYZPNSA-N. The full InChI is InChI=1S/C13H18O3/c1-9-4-2-3-5-11(9)13-12(15)7-6-10(8-14)16-13/h4,6-7,10-11,13-14H,2-3,5,8H2,1H3/t10-,11?,13+/m0/s1.
What are the key properties of (2S,6R)-2-(hydroxymethyl)-6-(2-methylcyclohex-2-en-1-yl)-2H-pyran-5-one?
(2S,6R)-2-(hydroxymethyl)-6-(2-methylcyclohex-2-en-1-yl)-2H-pyran-5-one has a molecular weight of 222.28 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-(hydroxymethyl)-6-(2-methylcyclohex-2-en-1-yl)-2H-pyran-5-one is sourced from PubChem (CID 15024569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).