(3R)-7-chloro-8-hydroxy-3-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one

C13H15ClO3 — CID 139491644

IUPAC(3R)-7-chloro-8-hydroxy-3-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one
SMILESCC(C)[C@@H]1COc2cc(O)c(Cl)cc2C(=O)C1
InChIInChI=1S/C13H15ClO3/c1-7(2)8-3-11(15)9-4-10(14)12(16)5-13(9)17-6-8/h4-5,7-8,16H,3,6H2,1-2H3/t8-/m0/s1
InChIKeyIEDHECPTUSUALI-QMMMGPOBSA-N
MW254.71 g/mol
LogP3.28
Rot. Bonds1

About (3R)-7-chloro-8-hydroxy-3-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one

(3R)-7-chloro-8-hydroxy-3-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one (PubChem CID 139491644) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is (3R)-7-chloro-8-hydroxy-3-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one.

Molecular Properties

Compound Name(3R)-7-chloro-8-hydroxy-3-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one
PubChem CID139491644
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Name(3R)-7-chloro-8-hydroxy-3-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one
SMILESCC(C)[C@@H]1COc2cc(O)c(Cl)cc2C(=O)C1
InChIInChI=1S/C13H15ClO3/c1-7(2)8-3-11(15)9-4-10(14)12(16)5-13(9)17-6-8/h4-5,7-8,16H,3,6H2,1-2H3/t8-/m0/s1
InChIKeyIEDHECPTUSUALI-QMMMGPOBSA-N
XLogP3.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-chloro-8-hydroxy-3-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one?
The IUPAC name of (3R)-7-chloro-8-hydroxy-3-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one (CID 139491644) is (3R)-7-chloro-8-hydroxy-3-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one.
What is the SMILES notation for (3R)-7-chloro-8-hydroxy-3-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one?
The canonical SMILES for (3R)-7-chloro-8-hydroxy-3-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one is CC(C)[C@@H]1COc2cc(O)c(Cl)cc2C(=O)C1.
What is the InChIKey of (3R)-7-chloro-8-hydroxy-3-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one?
The InChIKey is IEDHECPTUSUALI-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-7(2)8-3-11(15)9-4-10(14)12(16)5-13(9)17-6-8/h4-5,7-8,16H,3,6H2,1-2H3/t8-/m0/s1.
What are the key properties of (3R)-7-chloro-8-hydroxy-3-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one?
(3R)-7-chloro-8-hydroxy-3-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one has a molecular weight of 254.71 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-chloro-8-hydroxy-3-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one is sourced from PubChem (CID 139491644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).