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

C15H24O2 — CID 91700388

IUPAC(6S)-2,2,6-trimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one
SMILESCC1=CC[C@@H]([C@]2(C)CCC(=O)C(C)(C)O2)CC1
InChIInChI=1S/C15H24O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12H,6-10H2,1-4H3/t12-,15+/m1/s1
InChIKeyMJWZYBQLHJQQJJ-DOMZBBRYSA-N
MW236.35 g/mol
LogP3.65
Rot. Bonds1

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

(6S)-2,2,6-trimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one (PubChem CID 91700388) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (6S)-2,2,6-trimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one.

Molecular Properties

Compound Name(6S)-2,2,6-trimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one
PubChem CID91700388
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(6S)-2,2,6-trimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one
SMILESCC1=CC[C@@H]([C@]2(C)CCC(=O)C(C)(C)O2)CC1
InChIInChI=1S/C15H24O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12H,6-10H2,1-4H3/t12-,15+/m1/s1
InChIKeyMJWZYBQLHJQQJJ-DOMZBBRYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.65
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)-2,2,6-trimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one?
The IUPAC name of (6S)-2,2,6-trimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one (CID 91700388) is (6S)-2,2,6-trimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one.
What is the SMILES notation for (6S)-2,2,6-trimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one?
The canonical SMILES for (6S)-2,2,6-trimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one is CC1=CC[C@@H]([C@]2(C)CCC(=O)C(C)(C)O2)CC1.
What is the InChIKey of (6S)-2,2,6-trimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one?
The InChIKey is MJWZYBQLHJQQJJ-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H24O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12H,6-10H2,1-4H3/t12-,15+/m1/s1.
What are the key properties of (6S)-2,2,6-trimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one?
(6S)-2,2,6-trimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one has a molecular weight of 236.35 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2,2,6-trimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one is sourced from PubChem (CID 91700388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).