(1S,2R,6S,7S,8R)-6-methoxy-6-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one

C13H16O2 — CID 101369739

IUPAC(1S,2R,6S,7S,8R)-6-methoxy-6-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
SMILESCO[C@@]1(C)C=CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C13H16O2/c1-13(15-2)6-5-10(14)11-8-3-4-9(7-8)12(11)13/h3-6,8-9,11-12H,7H2,1-2H3/t8-,9+,11+,12+,13+/m1/s1
InChIKeyVQLQQHXKVLYWRF-RDIPFHLNSA-N
MW204.27 g/mol
LogP1.97
Rot. Bonds1

About (1S,2R,6S,7S,8R)-6-methoxy-6-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one

(1S,2R,6S,7S,8R)-6-methoxy-6-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one (PubChem CID 101369739) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (1S,2R,6S,7S,8R)-6-methoxy-6-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one.

Molecular Properties

Compound Name(1S,2R,6S,7S,8R)-6-methoxy-6-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
PubChem CID101369739
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(1S,2R,6S,7S,8R)-6-methoxy-6-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
SMILESCO[C@@]1(C)C=CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C13H16O2/c1-13(15-2)6-5-10(14)11-8-3-4-9(7-8)12(11)13/h3-6,8-9,11-12H,7H2,1-2H3/t8-,9+,11+,12+,13+/m1/s1
InChIKeyVQLQQHXKVLYWRF-RDIPFHLNSA-N
XLogP1.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,6S,7S,8R)-6-methoxy-6-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydroindene-1,6-dione
CID 91989828
1-[(1S,2R,3S,4R)-3-(prop-2-enoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one
CID 101153119
(5aR,6aS,9aR,9bS)-3,5a,6,6a,9a,9b-hexahydro-1H-pentaleno[1,2-c]oxepin-9-one
CID 101153120
(6R)-6-ethyl-6-hydroxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 134831870
(6R)-6-ethyl-6-triethylsilyloxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 134831967
(3aR,8aR,8bR)-3a-methoxy-1,2,8a,8b-tetrahydroacenaphthylen-5-one
CID 134949864
(1S,2R,6R,7S,8R)-6-methoxy-6-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 154720340
Methyl 9-methylidenetricyclo[6.2.1.02,7]undeca-2(7),4-diene-4-carboxylate
CID 13673697
(1R,2S,7R,8S)-5-but-3-en-1-ynyl-6,6-dimethoxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 53342925
4-(Methoxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 166475516
(1S,2R,6R,7R)-4-(methoxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 172155366
(1S,2S,6S,7R)-4-(methoxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 172155387

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S,8R)-6-methoxy-6-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
The IUPAC name of (1S,2R,6S,7S,8R)-6-methoxy-6-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one (CID 101369739) is (1S,2R,6S,7S,8R)-6-methoxy-6-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one.
What is the SMILES notation for (1S,2R,6S,7S,8R)-6-methoxy-6-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
The canonical SMILES for (1S,2R,6S,7S,8R)-6-methoxy-6-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one is CO[C@@]1(C)C=CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,2R,6S,7S,8R)-6-methoxy-6-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
The InChIKey is VQLQQHXKVLYWRF-RDIPFHLNSA-N. The full InChI is InChI=1S/C13H16O2/c1-13(15-2)6-5-10(14)11-8-3-4-9(7-8)12(11)13/h3-6,8-9,11-12H,7H2,1-2H3/t8-,9+,11+,12+,13+/m1/s1.
What are the key properties of (1S,2R,6S,7S,8R)-6-methoxy-6-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
(1S,2R,6S,7S,8R)-6-methoxy-6-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one has a molecular weight of 204.27 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S,8R)-6-methoxy-6-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one is sourced from PubChem (CID 101369739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).