(E)-3-(4-chlorophenyl)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one

C19H23ClO2 — CID 11438552

IUPAC(E)-3-(4-chlorophenyl)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@](O)(C(=O)/C=C/c1ccc(Cl)cc1)C2
InChIInChI=1S/C19H23ClO2/c1-17(2)14-10-11-18(17,3)19(22,12-14)16(21)9-6-13-4-7-15(20)8-5-13/h4-9,14,22H,10-12H2,1-3H3/b9-6+/t14-,18-,19+/m1/s1
InChIKeyRURMPKBAUDMDKL-ALIGVQPQSA-N
MW318.84 g/mol
LogP4.50
Rot. Bonds3

About (E)-3-(4-chlorophenyl)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one (PubChem CID 11438552) has the molecular formula C19H23ClO2 and a molecular weight of 318.84 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one
PubChem CID11438552
Molecular FormulaC19H23ClO2
Molecular Weight318.84 g/mol
Exact Mass318.14
IUPAC Name(E)-3-(4-chlorophenyl)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@](O)(C(=O)/C=C/c1ccc(Cl)cc1)C2
InChIInChI=1S/C19H23ClO2/c1-17(2)14-10-11-18(17,3)19(22,12-14)16(21)9-6-13-4-7-15(20)8-5-13/h4-9,14,22H,10-12H2,1-3H3/b9-6+/t14-,18-,19+/m1/s1
InChIKeyRURMPKBAUDMDKL-ALIGVQPQSA-N
XLogP4.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.84
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-Chlorophenyl)methylidene]-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 141308163
[(1S,6S)-6-(4-chlorophenyl)-3,4-dimethylcyclohex-3-en-1-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone
CID 11246604
(2R)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-phenylpropan-1-one
CID 11403835
(E)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)prop-2-en-1-one
CID 101198505
1-(2-Hydroxy-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)-2-phenylethanone
CID 129755101
(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
CID 134841825
(E)-1-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-phenylprop-2-en-1-one
CID 134841913
3-Benzoyl-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 12561995
2-[(4-Chlorophenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 20530283
(8S,11R,13S,14S,17R)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 54176944
(8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 70349948
(8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 129304859

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one (CID 11438552) is (E)-3-(4-chlorophenyl)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one is CC1(C)[C@@H]2CC[C@@]1(C)[C@@](O)(C(=O)/C=C/c1ccc(Cl)cc1)C2.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one?
The InChIKey is RURMPKBAUDMDKL-ALIGVQPQSA-N. The full InChI is InChI=1S/C19H23ClO2/c1-17(2)14-10-11-18(17,3)19(22,12-14)16(21)9-6-13-4-7-15(20)8-5-13/h4-9,14,22H,10-12H2,1-3H3/b9-6+/t14-,18-,19+/m1/s1.
What are the key properties of (E)-3-(4-chlorophenyl)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one has a molecular weight of 318.84 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one is sourced from PubChem (CID 11438552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).