4-methyl-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one

C17H18O — CID 72800982

IUPAC4-methyl-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCC1=C(c2ccccc2)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C17H18O/c1-10-14(11-5-3-2-4-6-11)15-12-7-8-13(9-12)16(15)17(10)18/h2-6,12-13,15-16H,7-9H2,1H3
InChIKeyVURHJGVAOGVYTM-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.71
Rot. Bonds1

About 4-methyl-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one

4-methyl-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 72800982) has the molecular formula C17H18O and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-methyl-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name4-methyl-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID72800982
Molecular FormulaC17H18O
Molecular Weight238.33 g/mol
Exact Mass238.14
IUPAC Name4-methyl-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCC1=C(c2ccccc2)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C17H18O/c1-10-14(11-5-3-2-4-6-11)15-12-7-8-13(9-12)16(15)17(10)18/h2-6,12-13,15-16H,7-9H2,1H3
InChIKeyVURHJGVAOGVYTM-UHFFFAOYSA-N
XLogP3.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,4-diphenyltricyclo[4.2.1.02,5]non-3-ene
CID 85345194
(1S,2R,6S,7R)-5-[4-(dimethylamino)phenyl]-4-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one
CID 102307973
(1R,2S,6R,7S)-4-(1-methylindol-3-yl)-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one
CID 53377355
(1R,2S,5R,6S)-3-(methoxymethyl)-4-phenyltricyclo[4.2.1.02,5]non-3-ene
CID 102176616
(4S)-4-chloro-2-methyl-3-phenylcyclobut-2-en-1-one
CID 820091
(4S,5R)-5-fluoro-2-methyl-3,4-diphenylcyclopent-2-en-1-one
CID 138979307
(1R,2S,7R,8S,11R,12S,17R,18S)-heptacyclo[16.2.1.18,11.02,17.03,15.06,14.07,12]docosa-3(15),4,6(14)-triene-13,16-dione
CID 11012594
4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 548819
2,4-dimethyl-3-phenylcyclopent-2-en-1-one
CID 14758486
2,3-diphenylbicyclo[2.2.1]hept-2-ene
CID 14908753
propan-2-yl (2S)-2-[[(1R,2S,6R,7S)-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carbonyl]amino]pentanoate
CID 101062295
(1S,7R)-5-(4-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]tricyclo[5.2.1.02,6]dec-4-en-3-one
CID 71619391

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of 4-methyl-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one (CID 72800982) is 4-methyl-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for 4-methyl-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for 4-methyl-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one is CC1=C(c2ccccc2)C2C3CCC(C3)C2C1=O.
What is the InChIKey of 4-methyl-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is VURHJGVAOGVYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O/c1-10-14(11-5-3-2-4-6-11)15-12-7-8-13(9-12)16(15)17(10)18/h2-6,12-13,15-16H,7-9H2,1H3.
What are the key properties of 4-methyl-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one?
4-methyl-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 238.33 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 72800982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).