(1S,4S,7S)-7-acetyl-3,3-dimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one

C13H18O4 — CID 15418709

IUPAC(1S,4S,7S)-7-acetyl-3,3-dimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
SMILESCOC1(OC)C(=O)[C@H]2C=C(C)[C@@H]1C[C@@H]2C(C)=O
InChIInChI=1S/C13H18O4/c1-7-5-10-9(8(2)14)6-11(7)13(16-3,17-4)12(10)15/h5,9-11H,6H2,1-4H3/t9-,10+,11+/m1/s1
InChIKeyXMBAOFCYZAMBDQ-VWYCJHECSA-N
MW238.28 g/mol
LogP1.35
Rot. Bonds3

About (1S,4S,7S)-7-acetyl-3,3-dimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one

(1S,4S,7S)-7-acetyl-3,3-dimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 15418709) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (1S,4S,7S)-7-acetyl-3,3-dimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1S,4S,7S)-7-acetyl-3,3-dimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID15418709
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(1S,4S,7S)-7-acetyl-3,3-dimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
SMILESCOC1(OC)C(=O)[C@H]2C=C(C)[C@@H]1C[C@@H]2C(C)=O
InChIInChI=1S/C13H18O4/c1-7-5-10-9(8(2)14)6-11(7)13(16-3,17-4)12(10)15/h5,9-11H,6H2,1-4H3/t9-,10+,11+/m1/s1
InChIKeyXMBAOFCYZAMBDQ-VWYCJHECSA-N
XLogP1.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S)-7-acetyl-3,3-dimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1S,4S,7S)-7-acetyl-3,3-dimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one (CID 15418709) is (1S,4S,7S)-7-acetyl-3,3-dimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1S,4S,7S)-7-acetyl-3,3-dimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1S,4S,7S)-7-acetyl-3,3-dimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one is COC1(OC)C(=O)[C@H]2C=C(C)[C@@H]1C[C@@H]2C(C)=O.
What is the InChIKey of (1S,4S,7S)-7-acetyl-3,3-dimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is XMBAOFCYZAMBDQ-VWYCJHECSA-N. The full InChI is InChI=1S/C13H18O4/c1-7-5-10-9(8(2)14)6-11(7)13(16-3,17-4)12(10)15/h5,9-11H,6H2,1-4H3/t9-,10+,11+/m1/s1.
What are the key properties of (1S,4S,7S)-7-acetyl-3,3-dimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one?
(1S,4S,7S)-7-acetyl-3,3-dimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 238.28 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7S)-7-acetyl-3,3-dimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 15418709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).