(1S,9R)-1-methyl-9-(1-phenylethenyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one

C21H20O — CID 132553165

IUPAC(1S,9R)-1-methyl-9-(1-phenylethenyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one
SMILESC=C(c1ccccc1)[C@@]12Cc3ccccc3[C@](C)(CC1=O)C2
InChIInChI=1S/C21H20O/c1-15(16-8-4-3-5-9-16)21-12-17-10-6-7-11-18(17)20(2,14-21)13-19(21)22/h3-11H,1,12-14H2,2H3/t20-,21+/m1/s1
InChIKeySEMYVOGHPMEUQH-RTWAWAEBSA-N
MW288.39 g/mol
LogP4.56
Rot. Bonds2

About (1S,9R)-1-methyl-9-(1-phenylethenyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one

(1S,9R)-1-methyl-9-(1-phenylethenyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one (PubChem CID 132553165) has the molecular formula C21H20O and a molecular weight of 288.39 g/mol. Its IUPAC name is (1S,9R)-1-methyl-9-(1-phenylethenyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one.

Molecular Properties

Compound Name(1S,9R)-1-methyl-9-(1-phenylethenyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one
PubChem CID132553165
Molecular FormulaC21H20O
Molecular Weight288.39 g/mol
Exact Mass288.15
IUPAC Name(1S,9R)-1-methyl-9-(1-phenylethenyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one
SMILESC=C(c1ccccc1)[C@@]12Cc3ccccc3[C@](C)(CC1=O)C2
InChIInChI=1S/C21H20O/c1-15(16-8-4-3-5-9-16)21-12-17-10-6-7-11-18(17)20(2,14-21)13-19(21)22/h3-11H,1,12-14H2,2H3/t20-,21+/m1/s1
InChIKeySEMYVOGHPMEUQH-RTWAWAEBSA-N
XLogP4.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,9R)-1-methyl-9-(1-phenylethenyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-1-methyl-9-(1-phenylethenyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one?
The IUPAC name of (1S,9R)-1-methyl-9-(1-phenylethenyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one (CID 132553165) is (1S,9R)-1-methyl-9-(1-phenylethenyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one.
What is the SMILES notation for (1S,9R)-1-methyl-9-(1-phenylethenyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one?
The canonical SMILES for (1S,9R)-1-methyl-9-(1-phenylethenyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one is C=C(c1ccccc1)[C@@]12Cc3ccccc3[C@](C)(CC1=O)C2.
What is the InChIKey of (1S,9R)-1-methyl-9-(1-phenylethenyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one?
The InChIKey is SEMYVOGHPMEUQH-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H20O/c1-15(16-8-4-3-5-9-16)21-12-17-10-6-7-11-18(17)20(2,14-21)13-19(21)22/h3-11H,1,12-14H2,2H3/t20-,21+/m1/s1.
What are the key properties of (1S,9R)-1-methyl-9-(1-phenylethenyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one?
(1S,9R)-1-methyl-9-(1-phenylethenyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one has a molecular weight of 288.39 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-1-methyl-9-(1-phenylethenyl)tricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one is sourced from PubChem (CID 132553165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).