(1R,7S)-7-methoxy-2-methyltricyclo[5.2.2.01,5]undec-5-en-8-one

C13H18O2 — CID 10058817

IUPAC(1R,7S)-7-methoxy-2-methyltricyclo[5.2.2.01,5]undec-5-en-8-one
SMILESCO[C@]12C=C3CCC(C)[C@@]3(CC1)CC2=O
InChIInChI=1S/C13H18O2/c1-9-3-4-10-7-13(15-2)6-5-12(9,10)8-11(13)14/h7,9H,3-6,8H2,1-2H3/t9?,12-,13+/m1/s1
InChIKeyCZBDNBYCCHPYKO-MDGPAFOCSA-N
MW206.28 g/mol
LogP2.48
Rot. Bonds1

About (1R,7S)-7-methoxy-2-methyltricyclo[5.2.2.01,5]undec-5-en-8-one

(1R,7S)-7-methoxy-2-methyltricyclo[5.2.2.01,5]undec-5-en-8-one (PubChem CID 10058817) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (1R,7S)-7-methoxy-2-methyltricyclo[5.2.2.01,5]undec-5-en-8-one.

Molecular Properties

Compound Name(1R,7S)-7-methoxy-2-methyltricyclo[5.2.2.01,5]undec-5-en-8-one
PubChem CID10058817
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(1R,7S)-7-methoxy-2-methyltricyclo[5.2.2.01,5]undec-5-en-8-one
SMILESCO[C@]12C=C3CCC(C)[C@@]3(CC1)CC2=O
InChIInChI=1S/C13H18O2/c1-9-3-4-10-7-13(15-2)6-5-12(9,10)8-11(13)14/h7,9H,3-6,8H2,1-2H3/t9?,12-,13+/m1/s1
InChIKeyCZBDNBYCCHPYKO-MDGPAFOCSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.48
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-Methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
CID 12614044
7-Methoxytricyclo[5.2.2.01,5]undec-5-en-8-one
CID 14270735
(1S,3R,4S)-3-but-2-ynyl-1-methoxy-3-methylbicyclo[2.2.2]oct-5-en-2-one
CID 10608865
(1S,7S,9R)-9-but-2-ynyl-7-methoxy-9-methyltricyclo[5.2.2.01,5]undec-5-en-8-one
CID 10706373
(1S,3S,4S)-1-methoxy-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-one
CID 10856313
(1R,8S)-8-methoxytricyclo[6.2.2.01,6]dodec-6-en-9-one
CID 10889056
(1S,4S)-1-methoxy-3,3-bis(prop-2-enyl)bicyclo[2.2.2]oct-5-en-2-one
CID 10889786
(1R,2S,6S,7R)-7-methoxy-9,9-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 10911019
(1R,2S,6S,7R,9R)-7-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 10943596
(1R,4S)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
CID 10953888
(1R,2S,6S,7R,9R)-7-methoxy-9-methyl-9-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 10988522

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-7-methoxy-2-methyltricyclo[5.2.2.01,5]undec-5-en-8-one?
The IUPAC name of (1R,7S)-7-methoxy-2-methyltricyclo[5.2.2.01,5]undec-5-en-8-one (CID 10058817) is (1R,7S)-7-methoxy-2-methyltricyclo[5.2.2.01,5]undec-5-en-8-one.
What is the SMILES notation for (1R,7S)-7-methoxy-2-methyltricyclo[5.2.2.01,5]undec-5-en-8-one?
The canonical SMILES for (1R,7S)-7-methoxy-2-methyltricyclo[5.2.2.01,5]undec-5-en-8-one is CO[C@]12C=C3CCC(C)[C@@]3(CC1)CC2=O.
What is the InChIKey of (1R,7S)-7-methoxy-2-methyltricyclo[5.2.2.01,5]undec-5-en-8-one?
The InChIKey is CZBDNBYCCHPYKO-MDGPAFOCSA-N. The full InChI is InChI=1S/C13H18O2/c1-9-3-4-10-7-13(15-2)6-5-12(9,10)8-11(13)14/h7,9H,3-6,8H2,1-2H3/t9?,12-,13+/m1/s1.
What are the key properties of (1R,7S)-7-methoxy-2-methyltricyclo[5.2.2.01,5]undec-5-en-8-one?
(1R,7S)-7-methoxy-2-methyltricyclo[5.2.2.01,5]undec-5-en-8-one has a molecular weight of 206.28 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-7-methoxy-2-methyltricyclo[5.2.2.01,5]undec-5-en-8-one is sourced from PubChem (CID 10058817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).