9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-propoxy-3H-benzo[f][2]benzofuran-1-one

C24H22O7 — CID 158694845

IUPAC9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-propoxy-3H-benzo[f][2]benzofuran-1-one
SMILESCCCOc1c2c(c(-c3ccc4c(c3)OCO4)c3cc(CO)c(CO)cc13)C(=O)OC2
InChIInChI=1S/C24H22O7/c1-2-5-28-23-17-7-15(10-26)14(9-25)6-16(17)21(22-18(23)11-29-24(22)27)13-3-4-19-20(8-13)31-12-30-19/h3-4,6-8,25-26H,2,5,9-12H2,1H3
InChIKeyZGDXIUUARKUHCJ-UHFFFAOYSA-N
MW422.43 g/mol
LogP3.68
Rot. Bonds6

About 9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-propoxy-3H-benzo[f][2]benzofuran-1-one

9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-propoxy-3H-benzo[f][2]benzofuran-1-one (PubChem CID 158694845) has the molecular formula C24H22O7 and a molecular weight of 422.43 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-propoxy-3H-benzo[f][2]benzofuran-1-one.

Molecular Properties

Compound Name9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-propoxy-3H-benzo[f][2]benzofuran-1-one
PubChem CID158694845
Molecular FormulaC24H22O7
Molecular Weight422.43 g/mol
Exact Mass422.14
IUPAC Name9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-propoxy-3H-benzo[f][2]benzofuran-1-one
SMILESCCCOc1c2c(c(-c3ccc4c(c3)OCO4)c3cc(CO)c(CO)cc13)C(=O)OC2
InChIInChI=1S/C24H22O7/c1-2-5-28-23-17-7-15(10-26)14(9-25)6-16(17)21(22-18(23)11-29-24(22)27)13-3-4-19-20(8-13)31-12-30-19/h3-4,6-8,25-26H,2,5,9-12H2,1H3
InChIKeyZGDXIUUARKUHCJ-UHFFFAOYSA-N
XLogP3.68
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-propoxy-3H-benzo[f][2]benzofuran-1-one?
The IUPAC name of 9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-propoxy-3H-benzo[f][2]benzofuran-1-one (CID 158694845) is 9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-propoxy-3H-benzo[f][2]benzofuran-1-one.
What is the SMILES notation for 9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-propoxy-3H-benzo[f][2]benzofuran-1-one?
The canonical SMILES for 9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-propoxy-3H-benzo[f][2]benzofuran-1-one is CCCOc1c2c(c(-c3ccc4c(c3)OCO4)c3cc(CO)c(CO)cc13)C(=O)OC2.
What is the InChIKey of 9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-propoxy-3H-benzo[f][2]benzofuran-1-one?
The InChIKey is ZGDXIUUARKUHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O7/c1-2-5-28-23-17-7-15(10-26)14(9-25)6-16(17)21(22-18(23)11-29-24(22)27)13-3-4-19-20(8-13)31-12-30-19/h3-4,6-8,25-26H,2,5,9-12H2,1H3.
What are the key properties of 9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-propoxy-3H-benzo[f][2]benzofuran-1-one?
9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-propoxy-3H-benzo[f][2]benzofuran-1-one has a molecular weight of 422.43 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-propoxy-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 158694845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).