3,7-bis(hydroxymethyl)-2H-1-benzoxepin-5-one

C12H12O4 — CID 101417393

IUPAC3,7-bis(hydroxymethyl)-2H-1-benzoxepin-5-one
SMILESO=C1C=C(CO)COc2ccc(CO)cc21
InChIInChI=1S/C12H12O4/c13-5-8-1-2-12-10(3-8)11(15)4-9(6-14)7-16-12/h1-4,13-14H,5-7H2
InChIKeyUCUMDXDXNMSELY-UHFFFAOYSA-N
MW220.22 g/mol
LogP0.67
Rot. Bonds2

About 3,7-bis(hydroxymethyl)-2H-1-benzoxepin-5-one

3,7-bis(hydroxymethyl)-2H-1-benzoxepin-5-one (PubChem CID 101417393) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 3,7-bis(hydroxymethyl)-2H-1-benzoxepin-5-one.

Molecular Properties

Compound Name3,7-bis(hydroxymethyl)-2H-1-benzoxepin-5-one
PubChem CID101417393
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name3,7-bis(hydroxymethyl)-2H-1-benzoxepin-5-one
SMILESO=C1C=C(CO)COc2ccc(CO)cc21
InChIInChI=1S/C12H12O4/c13-5-8-1-2-12-10(3-8)11(15)4-9(6-14)7-16-12/h1-4,13-14H,5-7H2
InChIKeyUCUMDXDXNMSELY-UHFFFAOYSA-N
XLogP0.67
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,7-bis(hydroxymethyl)-2H-1-benzoxepin-5-one?
The IUPAC name of 3,7-bis(hydroxymethyl)-2H-1-benzoxepin-5-one (CID 101417393) is 3,7-bis(hydroxymethyl)-2H-1-benzoxepin-5-one.
What is the SMILES notation for 3,7-bis(hydroxymethyl)-2H-1-benzoxepin-5-one?
The canonical SMILES for 3,7-bis(hydroxymethyl)-2H-1-benzoxepin-5-one is O=C1C=C(CO)COc2ccc(CO)cc21.
What is the InChIKey of 3,7-bis(hydroxymethyl)-2H-1-benzoxepin-5-one?
The InChIKey is UCUMDXDXNMSELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c13-5-8-1-2-12-10(3-8)11(15)4-9(6-14)7-16-12/h1-4,13-14H,5-7H2.
What are the key properties of 3,7-bis(hydroxymethyl)-2H-1-benzoxepin-5-one?
3,7-bis(hydroxymethyl)-2H-1-benzoxepin-5-one has a molecular weight of 220.22 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(hydroxymethyl)-2H-1-benzoxepin-5-one is sourced from PubChem (CID 101417393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).