(6S)-2,2-dimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one

C14H22O2 — CID 102582076

IUPAC(6S)-2,2-dimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one
SMILESCC1=CC[C@@H]([C@@H]2CCC(=O)C(C)(C)O2)CC1
InChIInChI=1S/C14H22O2/c1-10-4-6-11(7-5-10)12-8-9-13(15)14(2,3)16-12/h4,11-12H,5-9H2,1-3H3/t11-,12+/m1/s1
InChIKeyKGTOYGJSRYRTBM-NEPJUHHUSA-N
MW222.33 g/mol
LogP3.26
Rot. Bonds1

About (6S)-2,2-dimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one

(6S)-2,2-dimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one (PubChem CID 102582076) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (6S)-2,2-dimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one.

Molecular Properties

Compound Name(6S)-2,2-dimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one
PubChem CID102582076
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(6S)-2,2-dimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one
SMILESCC1=CC[C@@H]([C@@H]2CCC(=O)C(C)(C)O2)CC1
InChIInChI=1S/C14H22O2/c1-10-4-6-11(7-5-10)12-8-9-13(15)14(2,3)16-12/h4,11-12H,5-9H2,1-3H3/t11-,12+/m1/s1
InChIKeyKGTOYGJSRYRTBM-NEPJUHHUSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.26
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 (6S)-2,2-dimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one?
The IUPAC name of (6S)-2,2-dimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one (CID 102582076) is (6S)-2,2-dimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one.
What is the SMILES notation for (6S)-2,2-dimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one?
The canonical SMILES for (6S)-2,2-dimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one is CC1=CC[C@@H]([C@@H]2CCC(=O)C(C)(C)O2)CC1.
What is the InChIKey of (6S)-2,2-dimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one?
The InChIKey is KGTOYGJSRYRTBM-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H22O2/c1-10-4-6-11(7-5-10)12-8-9-13(15)14(2,3)16-12/h4,11-12H,5-9H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of (6S)-2,2-dimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one?
(6S)-2,2-dimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one has a molecular weight of 222.33 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2,2-dimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one is sourced from PubChem (CID 102582076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).