[(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methanol

C13H16Cl2O2 — CID 149258834

IUPAC[(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methanol
SMILESOC[C@H]1OCCCC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2O2/c14-11-5-4-9(7-12(11)15)10-3-1-2-6-17-13(10)8-16/h4-5,7,10,13,16H,1-3,6,8H2/t10-,13+/m0/s1
InChIKeyXOVRNRSZLNKTTQ-GXFFZTMASA-N
MW275.17 g/mol
LogP3.64
Rot. Bonds2

About [(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methanol

[(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methanol (PubChem CID 149258834) has the molecular formula C13H16Cl2O2 and a molecular weight of 275.17 g/mol. Its IUPAC name is [(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methanol
PubChem CID149258834
Molecular FormulaC13H16Cl2O2
Molecular Weight275.17 g/mol
Exact Mass274.05
IUPAC Name[(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methanol
SMILESOC[C@H]1OCCCC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2O2/c14-11-5-4-9(7-12(11)15)10-3-1-2-6-17-13(10)8-16/h4-5,7,10,13,16H,1-3,6,8H2/t10-,13+/m0/s1
InChIKeyXOVRNRSZLNKTTQ-GXFFZTMASA-N
XLogP3.64
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2S,3R)-3-(3,4-dichlorophenyl)oxepan-2-yl]propane-1,2,3-triol
CID 149010266
[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol
CID 66976754
[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol
CID 66976384
[(6S,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol;hydrochloride
CID 66976364
N-[[(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methyl]ethanesulfonamide
CID 158194929
4-(2-bromocyclopentyl)-1,2-dichlorobenzene
CID 63511309
[2-(3,4-dichlorophenyl)cyclopentyl]methanamine
CID 81010012
3-(3,4-dichlorophenyl)-2-[(dimethylamino)methyl]cyclohexan-1-ol
CID 90970117
2-(3,4-dichlorophenyl)-N-ethylcycloheptan-1-amine
CID 55197274
N-[[2-(3,4-dichlorophenyl)cyclohexyl]methyl]propan-2-amine
CID 81024326
2-[2-(3,4-dichlorophenyl)cyclopropyl]ethanol
CID 19770015
[4-(3,4-dichlorophenyl)-1-methylpiperidin-3-yl]methanol
CID 10401105

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methanol?
The IUPAC name of [(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methanol (CID 149258834) is [(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methanol.
What is the SMILES notation for [(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methanol?
The canonical SMILES for [(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methanol is OC[C@H]1OCCCC[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methanol?
The InChIKey is XOVRNRSZLNKTTQ-GXFFZTMASA-N. The full InChI is InChI=1S/C13H16Cl2O2/c14-11-5-4-9(7-12(11)15)10-3-1-2-6-17-13(10)8-16/h4-5,7,10,13,16H,1-3,6,8H2/t10-,13+/m0/s1.
What are the key properties of [(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methanol?
[(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methanol has a molecular weight of 275.17 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methanol is sourced from PubChem (CID 149258834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).