(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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Related Compounds

(S-(R*,R*))-dihydro-2,2,6-trimethyl-6-(4-methyl-3-cyclohexen-1-yl)-2H-pyran-3(4H)-one
CID 91700388
(6S)-2,2,6-trimethyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]oxan-4-one
CID 101162778
Deodarone
CID 14657303
2,2,6-Trimethyl-6-(4-methylcyclohex-3-en-1-yl)oxan-3-one
CID 90807
(2R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one
CID 122606141
(E,6S,14R,23S,27R)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-10-en-3-one
CID 445244
(19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-19,26,30-trien-3-one
CID 172908654
(14E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-14,19,26,30-tetraen-3-one
CID 172908658
(10E,14E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-10,14,19,26,30-pentaen-3-one
CID 172908659
(10E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-10,19,26,30-tetraen-3-one
CID 172908660
(10E,19E,23S,26Z)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-10,19,26,30-tetraen-3-one
CID 172908685
(1R,5R,6R,8S)-8-methoxy-2-methyl-5-propan-2-ylbicyclo[4.2.0]oct-2-en-7-one
CID 11469848

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).