9-chloro-3-hydroxy-8-methyl-3,4-dihydro-2H-pyrano[3,2-i][1,5]benzodioxepin-10-one

C13H11ClO5 — CID 11087264

IUPAC9-chloro-3-hydroxy-8-methyl-3,4-dihydro-2H-pyrano[3,2-i][1,5]benzodioxepin-10-one
SMILESCc1c(Cl)c(=O)oc2c3c(ccc12)OCC(O)CO3
InChIInChI=1S/C13H11ClO5/c1-6-8-2-3-9-12(18-5-7(15)4-17-9)11(8)19-13(16)10(6)14/h2-3,7,15H,4-5H2,1H3
InChIKeyBRVFHIPTKWEQCR-UHFFFAOYSA-N
MW282.68 g/mol
LogP1.89
Rot. Bonds

About 9-chloro-3-hydroxy-8-methyl-3,4-dihydro-2H-pyrano[3,2-i][1,5]benzodioxepin-10-one

9-chloro-3-hydroxy-8-methyl-3,4-dihydro-2H-pyrano[3,2-i][1,5]benzodioxepin-10-one (PubChem CID 11087264) has the molecular formula C13H11ClO5 and a molecular weight of 282.68 g/mol. Its IUPAC name is 9-chloro-3-hydroxy-8-methyl-3,4-dihydro-2H-pyrano[3,2-i][1,5]benzodioxepin-10-one.

Molecular Properties

Compound Name9-chloro-3-hydroxy-8-methyl-3,4-dihydro-2H-pyrano[3,2-i][1,5]benzodioxepin-10-one
PubChem CID11087264
Molecular FormulaC13H11ClO5
Molecular Weight282.68 g/mol
Exact Mass282.03
IUPAC Name9-chloro-3-hydroxy-8-methyl-3,4-dihydro-2H-pyrano[3,2-i][1,5]benzodioxepin-10-one
SMILESCc1c(Cl)c(=O)oc2c3c(ccc12)OCC(O)CO3
InChIInChI=1S/C13H11ClO5/c1-6-8-2-3-9-12(18-5-7(15)4-17-9)11(8)19-13(16)10(6)14/h2-3,7,15H,4-5H2,1H3
InChIKeyBRVFHIPTKWEQCR-UHFFFAOYSA-N
XLogP1.89
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.68
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-3-hydroxy-8-methyl-3,4-dihydro-2H-pyrano[3,2-i][1,5]benzodioxepin-10-one?
The IUPAC name of 9-chloro-3-hydroxy-8-methyl-3,4-dihydro-2H-pyrano[3,2-i][1,5]benzodioxepin-10-one (CID 11087264) is 9-chloro-3-hydroxy-8-methyl-3,4-dihydro-2H-pyrano[3,2-i][1,5]benzodioxepin-10-one.
What is the SMILES notation for 9-chloro-3-hydroxy-8-methyl-3,4-dihydro-2H-pyrano[3,2-i][1,5]benzodioxepin-10-one?
The canonical SMILES for 9-chloro-3-hydroxy-8-methyl-3,4-dihydro-2H-pyrano[3,2-i][1,5]benzodioxepin-10-one is Cc1c(Cl)c(=O)oc2c3c(ccc12)OCC(O)CO3.
What is the InChIKey of 9-chloro-3-hydroxy-8-methyl-3,4-dihydro-2H-pyrano[3,2-i][1,5]benzodioxepin-10-one?
The InChIKey is BRVFHIPTKWEQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO5/c1-6-8-2-3-9-12(18-5-7(15)4-17-9)11(8)19-13(16)10(6)14/h2-3,7,15H,4-5H2,1H3.
What are the key properties of 9-chloro-3-hydroxy-8-methyl-3,4-dihydro-2H-pyrano[3,2-i][1,5]benzodioxepin-10-one?
9-chloro-3-hydroxy-8-methyl-3,4-dihydro-2H-pyrano[3,2-i][1,5]benzodioxepin-10-one has a molecular weight of 282.68 g/mol, XLogP of 1.89, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-3-hydroxy-8-methyl-3,4-dihydro-2H-pyrano[3,2-i][1,5]benzodioxepin-10-one is sourced from PubChem (CID 11087264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).