(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

C20H26O2 — CID 101198505

IUPAC(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
SMILESCc1ccc(/C=C/C(=O)[C@@]2(O)C[C@H]3CC[C@]2(C)C3(C)C)cc1
InChIInChI=1S/C20H26O2/c1-14-5-7-15(8-6-14)9-10-17(21)20(22)13-16-11-12-19(20,4)18(16,2)3/h5-10,16,22H,11-13H2,1-4H3/b10-9+/t16-,19-,20+/m1/s1
InChIKeyZQGVXUSWYYFHEP-PIGIUYSNSA-N
MW298.43 g/mol
LogP4.15
Rot. Bonds3

About (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

(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 (PubChem CID 101198505) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101198505
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name(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
SMILESCc1ccc(/C=C/C(=O)[C@@]2(O)C[C@H]3CC[C@]2(C)C3(C)C)cc1
InChIInChI=1S/C20H26O2/c1-14-5-7-15(8-6-14)9-10-17(21)20(22)13-16-11-12-19(20,4)18(16,2)3/h5-10,16,22H,11-13H2,1-4H3/b10-9+/t16-,19-,20+/m1/s1
InChIKeyZQGVXUSWYYFHEP-PIGIUYSNSA-N
XLogP4.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-(4-methylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 129304679
(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(4-propan-2-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 145949269
(2E,5S,17S)-2-benzylidene-17-hydroxy-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5716615
3-Benzylidene-5,5-ditert-butyl-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 57347173
(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[(E)-3-oxobut-1-enyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 87184933
(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-oxobut-1-enyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 123847162
2-Hydroxy-2,6,6-trimethyl-4-[(4-methylphenyl)methylidene]bicyclo[3.1.1]heptan-3-one
CID 141308159
4-Benzylidene-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 141308160
(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)-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
[(1S,6S)-3,4-dimethyl-6-(4-methylphenyl)cyclohex-3-en-1-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone
CID 101198516
2-Hydroxy-2,5,5-trimethyl-3,4-diphenylcyclopentanone
CID 102142693

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(/C=C/C(=O)[C@@]2(O)C[C@H]3CC[C@]2(C)C3(C)C)cc1.
What is the InChIKey of (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?
The InChIKey is ZQGVXUSWYYFHEP-PIGIUYSNSA-N. The full InChI is InChI=1S/C20H26O2/c1-14-5-7-15(8-6-14)9-10-17(21)20(22)13-16-11-12-19(20,4)18(16,2)3/h5-10,16,22H,11-13H2,1-4H3/b10-9+/t16-,19-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 298.43 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101198505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).