(5-hydroxy-2-methyl-4-oxo-6,9-dihydropyrano[3,2-h][1]benzoxepin-8-yl)methyl acetate

C17H16O6 — CID 162675454

IUPAC(5-hydroxy-2-methyl-4-oxo-6,9-dihydropyrano[3,2-h][1]benzoxepin-8-yl)methyl acetate
SMILESCC(=O)OCC1=CCc2c(cc3oc(C)cc(=O)c3c2O)OC1
InChIInChI=1S/C17H16O6/c1-9-5-13(19)16-15(23-9)6-14-12(17(16)20)4-3-11(8-22-14)7-21-10(2)18/h3,5-6,20H,4,7-8H2,1-2H3
InChIKeyMJJPDVCYFCKGNZ-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.23
Rot. Bonds2

About (5-hydroxy-2-methyl-4-oxo-6,9-dihydropyrano[3,2-h][1]benzoxepin-8-yl)methyl acetate

(5-hydroxy-2-methyl-4-oxo-6,9-dihydropyrano[3,2-h][1]benzoxepin-8-yl)methyl acetate (PubChem CID 162675454) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is (5-hydroxy-2-methyl-4-oxo-6,9-dihydropyrano[3,2-h][1]benzoxepin-8-yl)methyl acetate.

Molecular Properties

Compound Name(5-hydroxy-2-methyl-4-oxo-6,9-dihydropyrano[3,2-h][1]benzoxepin-8-yl)methyl acetate
PubChem CID162675454
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name(5-hydroxy-2-methyl-4-oxo-6,9-dihydropyrano[3,2-h][1]benzoxepin-8-yl)methyl acetate
SMILESCC(=O)OCC1=CCc2c(cc3oc(C)cc(=O)c3c2O)OC1
InChIInChI=1S/C17H16O6/c1-9-5-13(19)16-15(23-9)6-14-12(17(16)20)4-3-11(8-22-14)7-21-10(2)18/h3,5-6,20H,4,7-8H2,1-2H3
InChIKeyMJJPDVCYFCKGNZ-UHFFFAOYSA-N
XLogP2.23
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2-methyl-4-oxo-6,9-dihydropyrano[3,2-h][1]benzoxepin-8-yl)methyl acetate?
The IUPAC name of (5-hydroxy-2-methyl-4-oxo-6,9-dihydropyrano[3,2-h][1]benzoxepin-8-yl)methyl acetate (CID 162675454) is (5-hydroxy-2-methyl-4-oxo-6,9-dihydropyrano[3,2-h][1]benzoxepin-8-yl)methyl acetate.
What is the SMILES notation for (5-hydroxy-2-methyl-4-oxo-6,9-dihydropyrano[3,2-h][1]benzoxepin-8-yl)methyl acetate?
The canonical SMILES for (5-hydroxy-2-methyl-4-oxo-6,9-dihydropyrano[3,2-h][1]benzoxepin-8-yl)methyl acetate is CC(=O)OCC1=CCc2c(cc3oc(C)cc(=O)c3c2O)OC1.
What is the InChIKey of (5-hydroxy-2-methyl-4-oxo-6,9-dihydropyrano[3,2-h][1]benzoxepin-8-yl)methyl acetate?
The InChIKey is MJJPDVCYFCKGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6/c1-9-5-13(19)16-15(23-9)6-14-12(17(16)20)4-3-11(8-22-14)7-21-10(2)18/h3,5-6,20H,4,7-8H2,1-2H3.
What are the key properties of (5-hydroxy-2-methyl-4-oxo-6,9-dihydropyrano[3,2-h][1]benzoxepin-8-yl)methyl acetate?
(5-hydroxy-2-methyl-4-oxo-6,9-dihydropyrano[3,2-h][1]benzoxepin-8-yl)methyl acetate has a molecular weight of 316.31 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2-methyl-4-oxo-6,9-dihydropyrano[3,2-h][1]benzoxepin-8-yl)methyl acetate is sourced from PubChem (CID 162675454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).