(1S,4S,8S)-4-methoxytricyclo[6.2.2.01,5]dodeca-5,9-dien-7-one

C13H16O2 — CID 11310231

IUPAC(1S,4S,8S)-4-methoxytricyclo[6.2.2.01,5]dodeca-5,9-dien-7-one
SMILESCO[C@H]1CC[C@]23C=C[C@H](CC2)C(=O)C=C13
InChIInChI=1S/C13H16O2/c1-15-12-4-7-13-5-2-9(3-6-13)11(14)8-10(12)13/h2,5,8-9,12H,3-4,6-7H2,1H3/t9-,12+,13+/m1/s1
InChIKeyCWCYOUJDZULQHS-ICCXJUOJSA-N
MW204.27 g/mol
LogP2.26
Rot. Bonds1

About (1S,4S,8S)-4-methoxytricyclo[6.2.2.01,5]dodeca-5,9-dien-7-one

(1S,4S,8S)-4-methoxytricyclo[6.2.2.01,5]dodeca-5,9-dien-7-one (PubChem CID 11310231) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (1S,4S,8S)-4-methoxytricyclo[6.2.2.01,5]dodeca-5,9-dien-7-one.

Molecular Properties

Compound Name(1S,4S,8S)-4-methoxytricyclo[6.2.2.01,5]dodeca-5,9-dien-7-one
PubChem CID11310231
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(1S,4S,8S)-4-methoxytricyclo[6.2.2.01,5]dodeca-5,9-dien-7-one
SMILESCO[C@H]1CC[C@]23C=C[C@H](CC2)C(=O)C=C13
InChIInChI=1S/C13H16O2/c1-15-12-4-7-13-5-2-9(3-6-13)11(14)8-10(12)13/h2,5,8-9,12H,3-4,6-7H2,1H3/t9-,12+,13+/m1/s1
InChIKeyCWCYOUJDZULQHS-ICCXJUOJSA-N
XLogP2.26
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 ≤ 52.26
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

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15beta-Methoxy-(22e,24r)-ergosta-4,6,8(14),22-tetraen-3-one
CID 129713751
2-[(2E)-2-(6-methoxy-8a-methyl-2,6,7,8-tetrahydronaphthalen-1-ylidene)ethyl]-2,3-dimethylcyclopentan-1-one
CID 59936904
3-[(3E,5E,7E,9E,11Z)-2-methoxy-3,7-dimethyltrideca-3,5,7,9,11-pentaenyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one
CID 59946434
7-Methoxy-5,5-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one
CID 69432009
7-(Methoxymethyl)-10,11-dimethyltricyclo[7.4.1.01,5]tetradec-7-en-14-one
CID 129308246
5-methoxy-2,2-dimethyl-4,5-dihydro-3H-inden-1-one
CID 163215039
prop-2-enyl 7a-methyl-1-oxo-3,5,6,7-tetrahydro-2H-indene-4-carboxylate
CID 10353996
[(1S,3R,3aR)-3a-methyl-7-oxo-3-propan-2-yl-1,2,3,4,5,6-hexahydroazulen-1-yl] 2,2-dimethylpropanoate
CID 11266767
7-methoxy-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one
CID 11367355
(1S,9R)-5,5-dimethyl-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one
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Frequently Asked Questions

What is the IUPAC name of (1S,4S,8S)-4-methoxytricyclo[6.2.2.01,5]dodeca-5,9-dien-7-one?
The IUPAC name of (1S,4S,8S)-4-methoxytricyclo[6.2.2.01,5]dodeca-5,9-dien-7-one (CID 11310231) is (1S,4S,8S)-4-methoxytricyclo[6.2.2.01,5]dodeca-5,9-dien-7-one.
What is the SMILES notation for (1S,4S,8S)-4-methoxytricyclo[6.2.2.01,5]dodeca-5,9-dien-7-one?
The canonical SMILES for (1S,4S,8S)-4-methoxytricyclo[6.2.2.01,5]dodeca-5,9-dien-7-one is CO[C@H]1CC[C@]23C=C[C@H](CC2)C(=O)C=C13.
What is the InChIKey of (1S,4S,8S)-4-methoxytricyclo[6.2.2.01,5]dodeca-5,9-dien-7-one?
The InChIKey is CWCYOUJDZULQHS-ICCXJUOJSA-N. The full InChI is InChI=1S/C13H16O2/c1-15-12-4-7-13-5-2-9(3-6-13)11(14)8-10(12)13/h2,5,8-9,12H,3-4,6-7H2,1H3/t9-,12+,13+/m1/s1.
What are the key properties of (1S,4S,8S)-4-methoxytricyclo[6.2.2.01,5]dodeca-5,9-dien-7-one?
(1S,4S,8S)-4-methoxytricyclo[6.2.2.01,5]dodeca-5,9-dien-7-one has a molecular weight of 204.27 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,8S)-4-methoxytricyclo[6.2.2.01,5]dodeca-5,9-dien-7-one is sourced from PubChem (CID 11310231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).