(1R,2S,6S,7R)-7-methoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one

C12H14O2 — CID 15203580

IUPAC(1R,2S,6S,7R)-7-methoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
SMILESCO[C@@]12C=C[C@@H](CC1=O)[C@@H]1CC=C[C@@H]12
InChIInChI=1S/C12H14O2/c1-14-12-6-5-8(7-11(12)13)9-3-2-4-10(9)12/h2,4-6,8-10H,3,7H2,1H3/t8-,9-,10-,12+/m0/s1
InChIKeyTXMXYUPEUNXKTP-QFOLPQNPSA-N
MW190.24 g/mol
LogP1.72
Rot. Bonds1

About (1R,2S,6S,7R)-7-methoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one

(1R,2S,6S,7R)-7-methoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one (PubChem CID 15203580) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is (1R,2S,6S,7R)-7-methoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one.

Molecular Properties

Compound Name(1R,2S,6S,7R)-7-methoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
PubChem CID15203580
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name(1R,2S,6S,7R)-7-methoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
SMILESCO[C@@]12C=C[C@@H](CC1=O)[C@@H]1CC=C[C@@H]12
InChIInChI=1S/C12H14O2/c1-14-12-6-5-8(7-11(12)13)9-3-2-4-10(9)12/h2,4-6,8-10H,3,7H2,1H3/t8-,9-,10-,12+/m0/s1
InChIKeyTXMXYUPEUNXKTP-QFOLPQNPSA-N
XLogP1.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.72
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

1-Methoxy-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 377227
1-Methoxybicyclo(2.2.2)oct-5-en-2-yl methyl ketone
CID 117251
7-Ethenyl-5-methylspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
CID 135022991
11'-Methylspiro[oxirane-2,8'-tricyclo[5.2.2.01,5]undeca-3,10-diene]-9'-one
CID 135022992
(1R,7S)-7-methoxy-2-methyltricyclo[5.2.2.01,5]undec-5-en-8-one
CID 10058817
(1R,2S,6S,7R)-1-methoxy-8,8-dimethyltricyclo[5.2.2.02,6]undeca-4,10-diene-3,9-dione
CID 10513739
(1R,2S,6S,7R)-3-hydroxy-7-methoxy-9,9-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 10513853
(1S,3R,4S)-3-but-2-ynyl-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one
CID 10608865
(1R,2S,6S,7R)-7-methoxy-9-methylidenetricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 10726794
(1R,2S,6S,7R,8R)-1-methoxy-9-oxotricyclo[5.2.2.02,6]undeca-3,10-diene-8-carboxylic acid
CID 10752151
(1S,3S,4S)-1-methoxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one
CID 10856313
(1S,2R,6S,7S)-5-(dicyclopropylmethylidene)-1-methoxytricyclo[5.2.2.02,6]undeca-3,10-diene-8,9-dione
CID 10859424

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-7-methoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The IUPAC name of (1R,2S,6S,7R)-7-methoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one (CID 15203580) is (1R,2S,6S,7R)-7-methoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one.
What is the SMILES notation for (1R,2S,6S,7R)-7-methoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The canonical SMILES for (1R,2S,6S,7R)-7-methoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one is CO[C@@]12C=C[C@@H](CC1=O)[C@@H]1CC=C[C@@H]12.
What is the InChIKey of (1R,2S,6S,7R)-7-methoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The InChIKey is TXMXYUPEUNXKTP-QFOLPQNPSA-N. The full InChI is InChI=1S/C12H14O2/c1-14-12-6-5-8(7-11(12)13)9-3-2-4-10(9)12/h2,4-6,8-10H,3,7H2,1H3/t8-,9-,10-,12+/m0/s1.
What are the key properties of (1R,2S,6S,7R)-7-methoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
(1R,2S,6S,7R)-7-methoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one has a molecular weight of 190.24 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-7-methoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one is sourced from PubChem (CID 15203580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).