1-[(1R,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one

C17H20Cl2O2 — CID 68930465

IUPAC1-[(1R,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one
SMILESCCC(=O)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)CC2CC(O)[C@@H]1C2
InChIInChI=1S/C17H20Cl2O2/c1-2-15(20)17-11(5-9-6-12(17)16(21)7-9)10-3-4-13(18)14(19)8-10/h3-4,8-9,11-12,16-17,21H,2,5-7H2,1H3/t9?,11-,12+,16?,17+/m1/s1
InChIKeyRZIQHERMAHAQQC-KSAHESOZSA-N
MW327.25 g/mol
LogP4.46
Rot. Bonds3

About 1-[(1R,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one

1-[(1R,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one (PubChem CID 68930465) has the molecular formula C17H20Cl2O2 and a molecular weight of 327.25 g/mol. Its IUPAC name is 1-[(1R,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one.

Molecular Properties

Compound Name1-[(1R,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one
PubChem CID68930465
Molecular FormulaC17H20Cl2O2
Molecular Weight327.25 g/mol
Exact Mass326.08
IUPAC Name1-[(1R,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one
SMILESCCC(=O)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)CC2CC(O)[C@@H]1C2
InChIInChI=1S/C17H20Cl2O2/c1-2-15(20)17-11(5-9-6-12(17)16(21)7-9)10-3-4-13(18)14(19)8-10/h3-4,8-9,11-12,16-17,21H,2,5-7H2,1H3/t9?,11-,12+,16?,17+/m1/s1
InChIKeyRZIQHERMAHAQQC-KSAHESOZSA-N
XLogP4.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

1-[(1S,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68926635
1-[(1S,2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68934173
1-[2-(3,4-dichlorophenyl)cyclopropyl]ethanone
CID 43150273
(3R,4R,5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-thiabicyclo[3.2.1]octan-6-ol
CID 87683783
(3R,4S,5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-azabicyclo[3.2.1]octan-6-ol
CID 87680125
N-(2-amino-2-methylpropyl)-2-(3,4-dichlorophenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119627426
(3R,4S,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]octan-6-ol
CID 87682491
3-(3,4-dichlorophenyl)-2-ethylcyclobutan-1-amine
CID 81415877
cis-(1R,2S)-2-(3,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 95245016
methyl (1S,2R,3R,5S,6S)-3-(3,4-dichlorophenyl)-6-methoxy-8-methylbicyclo[3.2.1]octane-2-carboxylate
CID 102065753
2-[[2-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-2-methylbutanoic acid
CID 119199691
methyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10991537

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one?
The IUPAC name of 1-[(1R,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one (CID 68930465) is 1-[(1R,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one.
What is the SMILES notation for 1-[(1R,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one?
The canonical SMILES for 1-[(1R,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one is CCC(=O)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)CC2CC(O)[C@@H]1C2.
What is the InChIKey of 1-[(1R,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one?
The InChIKey is RZIQHERMAHAQQC-KSAHESOZSA-N. The full InChI is InChI=1S/C17H20Cl2O2/c1-2-15(20)17-11(5-9-6-12(17)16(21)7-9)10-3-4-13(18)14(19)8-10/h3-4,8-9,11-12,16-17,21H,2,5-7H2,1H3/t9?,11-,12+,16?,17+/m1/s1.
What are the key properties of 1-[(1R,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one?
1-[(1R,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one has a molecular weight of 327.25 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one is sourced from PubChem (CID 68930465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).