2,3,7,8,9,10-hexahydropyrano[2,3-h][1]benzoxepin-4-one

C13H14O3 — CID 165353041

IUPAC2,3,7,8,9,10-hexahydropyrano[2,3-h][1]benzoxepin-4-one
SMILESO=C1CCOc2cc3c(cc21)OCCCC3
InChIInChI=1S/C13H14O3/c14-11-4-6-16-13-7-9-3-1-2-5-15-12(9)8-10(11)13/h7-8H,1-6H2
InChIKeySUCXPNWBVDMPIF-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.37
Rot. Bonds

About 2,3,7,8,9,10-hexahydropyrano[2,3-h][1]benzoxepin-4-one

2,3,7,8,9,10-hexahydropyrano[2,3-h][1]benzoxepin-4-one (PubChem CID 165353041) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2,3,7,8,9,10-hexahydropyrano[2,3-h][1]benzoxepin-4-one.

Molecular Properties

Compound Name2,3,7,8,9,10-hexahydropyrano[2,3-h][1]benzoxepin-4-one
PubChem CID165353041
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name2,3,7,8,9,10-hexahydropyrano[2,3-h][1]benzoxepin-4-one
SMILESO=C1CCOc2cc3c(cc21)OCCCC3
InChIInChI=1S/C13H14O3/c14-11-4-6-16-13-7-9-3-1-2-5-15-12(9)8-10(11)13/h7-8H,1-6H2
InChIKeySUCXPNWBVDMPIF-UHFFFAOYSA-N
XLogP2.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,9,10-hexahydropyrano[2,3-h][1]benzoxepin-4-one?
The IUPAC name of 2,3,7,8,9,10-hexahydropyrano[2,3-h][1]benzoxepin-4-one (CID 165353041) is 2,3,7,8,9,10-hexahydropyrano[2,3-h][1]benzoxepin-4-one.
What is the SMILES notation for 2,3,7,8,9,10-hexahydropyrano[2,3-h][1]benzoxepin-4-one?
The canonical SMILES for 2,3,7,8,9,10-hexahydropyrano[2,3-h][1]benzoxepin-4-one is O=C1CCOc2cc3c(cc21)OCCCC3.
What is the InChIKey of 2,3,7,8,9,10-hexahydropyrano[2,3-h][1]benzoxepin-4-one?
The InChIKey is SUCXPNWBVDMPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c14-11-4-6-16-13-7-9-3-1-2-5-15-12(9)8-10(11)13/h7-8H,1-6H2.
What are the key properties of 2,3,7,8,9,10-hexahydropyrano[2,3-h][1]benzoxepin-4-one?
2,3,7,8,9,10-hexahydropyrano[2,3-h][1]benzoxepin-4-one has a molecular weight of 218.25 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,9,10-hexahydropyrano[2,3-h][1]benzoxepin-4-one is sourced from PubChem (CID 165353041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).