(1R,5S)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one

C18H20O2 — CID 72550155

IUPAC(1R,5S)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
SMILESCOc1ccc(/C=C/C2=CC(=O)[C@@H]3C[C@H]2C3(C)C)cc1
InChIInChI=1S/C18H20O2/c1-18(2)15-11-16(18)17(19)10-13(15)7-4-12-5-8-14(20-3)9-6-12/h4-10,15-16H,11H2,1-3H3/b7-4+/t15-,16+/m1/s1
InChIKeyPWLJUKIPDUZZEI-YFWHOBGESA-N
MW268.36 g/mol
LogP3.88
Rot. Bonds3

About (1R,5S)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one

(1R,5S)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one (PubChem CID 72550155) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is (1R,5S)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one.

Molecular Properties

Compound Name(1R,5S)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
PubChem CID72550155
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name(1R,5S)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
SMILESCOc1ccc(/C=C/C2=CC(=O)[C@@H]3C[C@H]2C3(C)C)cc1
InChIInChI=1S/C18H20O2/c1-18(2)15-11-16(18)17(19)10-13(15)7-4-12-5-8-14(20-3)9-6-12/h4-10,15-16H,11H2,1-3H3/b7-4+/t15-,16+/m1/s1
InChIKeyPWLJUKIPDUZZEI-YFWHOBGESA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(4-methoxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
CID 73116961
(1R,5S)-4-[(E)-2-[(1S,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
CID 10590050
(1S,5R)-4-[2-(3,4-dihydroxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
CID 140674802
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
2-amino-5-[2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one
CID 71387303
1-methoxy-4-[2-[4-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
CID 54482883
1-methoxy-4-prop-1-enylbenzene
CID 67322568
5-hydroxy-3-methoxy-6-[3-(4-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one
CID 123756612
1-[(E)-3,3-dimethylbut-1-enyl]-4-methoxybenzene
CID 10012750
1-(3,3-dimethylbut-1-enyl)-4-methoxybenzene
CID 58550641
2-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one
CID 12681155
1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene
CID 57369399

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one?
The IUPAC name of (1R,5S)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one (CID 72550155) is (1R,5S)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one.
What is the SMILES notation for (1R,5S)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one?
The canonical SMILES for (1R,5S)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one is COc1ccc(/C=C/C2=CC(=O)[C@@H]3C[C@H]2C3(C)C)cc1.
What is the InChIKey of (1R,5S)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one?
The InChIKey is PWLJUKIPDUZZEI-YFWHOBGESA-N. The full InChI is InChI=1S/C18H20O2/c1-18(2)15-11-16(18)17(19)10-13(15)7-4-12-5-8-14(20-3)9-6-12/h4-10,15-16H,11H2,1-3H3/b7-4+/t15-,16+/m1/s1.
What are the key properties of (1R,5S)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one?
(1R,5S)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one has a molecular weight of 268.36 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one is sourced from PubChem (CID 72550155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).