1-[(1S,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one

C16H18Cl2O3 — CID 68926635

IUPAC1-[(1S,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESCCC(=O)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)CC2CC(O)[C@H]1O2
InChIInChI=1S/C16H18Cl2O3/c1-2-13(19)15-10(6-9-7-14(20)16(15)21-9)8-3-4-11(17)12(18)5-8/h3-5,9-10,14-16,20H,2,6-7H2,1H3/t9?,10-,14?,15-,16-/m1/s1
InChIKeyZNFAKQCPPMMMOJ-DGVAHUIUSA-N
MW329.22 g/mol
LogP3.59
Rot. Bonds3

About 1-[(1S,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one

1-[(1S,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one (PubChem CID 68926635) has the molecular formula C16H18Cl2O3 and a molecular weight of 329.22 g/mol. Its IUPAC name is 1-[(1S,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1S,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one
PubChem CID68926635
Molecular FormulaC16H18Cl2O3
Molecular Weight329.22 g/mol
Exact Mass328.06
IUPAC Name1-[(1S,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESCCC(=O)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)CC2CC(O)[C@H]1O2
InChIInChI=1S/C16H18Cl2O3/c1-2-13(19)15-10(6-9-7-14(20)16(15)21-9)8-3-4-11(17)12(18)5-8/h3-5,9-10,14-16,20H,2,6-7H2,1H3/t9?,10-,14?,15-,16-/m1/s1
InChIKeyZNFAKQCPPMMMOJ-DGVAHUIUSA-N
XLogP3.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R,2S,3S)-3-(4-fluorophenyl)-7-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68929156
1-[(1R,2S,3S)-7-hydroxy-3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68930588
1-[(1R,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one
CID 68930465
1-[(1S,2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68934173
1-[(1R,2S,3R)-3-naphthalen-2-yl-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68930271
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,4R,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-6-ol
CID 87680531
cis-(1R,2S)-2-(3,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 95245016
methyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methylbicyclo[3.2.1]octane-2-carboxylate
CID 102065744
methyl (2R,5S,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 46877879
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-[(1S,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one?
The IUPAC name of 1-[(1S,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one (CID 68926635) is 1-[(1S,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one.
What is the SMILES notation for 1-[(1S,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one?
The canonical SMILES for 1-[(1S,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one is CCC(=O)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)CC2CC(O)[C@H]1O2.
What is the InChIKey of 1-[(1S,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one?
The InChIKey is ZNFAKQCPPMMMOJ-DGVAHUIUSA-N. The full InChI is InChI=1S/C16H18Cl2O3/c1-2-13(19)15-10(6-9-7-14(20)16(15)21-9)8-3-4-11(17)12(18)5-8/h3-5,9-10,14-16,20H,2,6-7H2,1H3/t9?,10-,14?,15-,16-/m1/s1.
What are the key properties of 1-[(1S,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one?
1-[(1S,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one has a molecular weight of 329.22 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one is sourced from PubChem (CID 68926635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).