2-[(2S,3R)-3-(3,4-dichlorophenyl)oxepan-2-yl]propane-1,2,3-triol

C15H20Cl2O4 — CID 149010266

IUPAC2-[(2S,3R)-3-(3,4-dichlorophenyl)oxepan-2-yl]propane-1,2,3-triol
SMILESOCC(O)(CO)[C@H]1OCCCC[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H20Cl2O4/c16-12-5-4-10(7-13(12)17)11-3-1-2-6-21-14(11)15(20,8-18)9-19/h4-5,7,11,14,18-20H,1-3,6,8-9H2/t11-,14+/m1/s1
InChIKeyQBJUETZLOGSLOD-RISCZKNCSA-N
MW335.23 g/mol
LogP2.36
Rot. Bonds4

About 2-[(2S,3R)-3-(3,4-dichlorophenyl)oxepan-2-yl]propane-1,2,3-triol

2-[(2S,3R)-3-(3,4-dichlorophenyl)oxepan-2-yl]propane-1,2,3-triol (PubChem CID 149010266) has the molecular formula C15H20Cl2O4 and a molecular weight of 335.23 g/mol. Its IUPAC name is 2-[(2S,3R)-3-(3,4-dichlorophenyl)oxepan-2-yl]propane-1,2,3-triol.

Molecular Properties

Compound Name2-[(2S,3R)-3-(3,4-dichlorophenyl)oxepan-2-yl]propane-1,2,3-triol
PubChem CID149010266
Molecular FormulaC15H20Cl2O4
Molecular Weight335.23 g/mol
Exact Mass334.07
IUPAC Name2-[(2S,3R)-3-(3,4-dichlorophenyl)oxepan-2-yl]propane-1,2,3-triol
SMILESOCC(O)(CO)[C@H]1OCCCC[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H20Cl2O4/c16-12-5-4-10(7-13(12)17)11-3-1-2-6-21-14(11)15(20,8-18)9-19/h4-5,7,11,14,18-20H,1-3,6,8-9H2/t11-,14+/m1/s1
InChIKeyQBJUETZLOGSLOD-RISCZKNCSA-N
XLogP2.36
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,3S)-3-(3,4-dichlorophenyl)oxepan-2-yl]methanol
CID 149258834
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
[(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
2-(3,4-dichlorophenyl)-N-ethylcycloheptan-1-amine
CID 55197274
[(6S,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol;hydrochloride
CID 66976364
N-[[2-(3,4-dichlorophenyl)cyclohexyl]methyl]propan-2-amine
CID 81024326
2-[2-(3,4-dichlorophenyl)cyclopropyl]ethanol
CID 19770015
3-(3,4-dichlorophenyl)-2-[(dimethylamino)methyl]cyclohexan-1-ol
CID 90970117
N-[(3,4-dichlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7324570

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-(3,4-dichlorophenyl)oxepan-2-yl]propane-1,2,3-triol?
The IUPAC name of 2-[(2S,3R)-3-(3,4-dichlorophenyl)oxepan-2-yl]propane-1,2,3-triol (CID 149010266) is 2-[(2S,3R)-3-(3,4-dichlorophenyl)oxepan-2-yl]propane-1,2,3-triol.
What is the SMILES notation for 2-[(2S,3R)-3-(3,4-dichlorophenyl)oxepan-2-yl]propane-1,2,3-triol?
The canonical SMILES for 2-[(2S,3R)-3-(3,4-dichlorophenyl)oxepan-2-yl]propane-1,2,3-triol is OCC(O)(CO)[C@H]1OCCCC[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(2S,3R)-3-(3,4-dichlorophenyl)oxepan-2-yl]propane-1,2,3-triol?
The InChIKey is QBJUETZLOGSLOD-RISCZKNCSA-N. The full InChI is InChI=1S/C15H20Cl2O4/c16-12-5-4-10(7-13(12)17)11-3-1-2-6-21-14(11)15(20,8-18)9-19/h4-5,7,11,14,18-20H,1-3,6,8-9H2/t11-,14+/m1/s1.
What are the key properties of 2-[(2S,3R)-3-(3,4-dichlorophenyl)oxepan-2-yl]propane-1,2,3-triol?
2-[(2S,3R)-3-(3,4-dichlorophenyl)oxepan-2-yl]propane-1,2,3-triol has a molecular weight of 335.23 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-3-(3,4-dichlorophenyl)oxepan-2-yl]propane-1,2,3-triol is sourced from PubChem (CID 149010266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).