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

C22H18O8 — CID 54329762

IUPAC4-(1,3-benzodioxol-5-yl)-9-hydroxy-5,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one
SMILESCOc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2c(OC)c1OC)COC3=O
InChIInChI=1S/C22H18O8/c1-25-15-7-11-17(21(27-3)20(15)26-2)16(12-8-28-22(24)18(12)19(11)23)10-4-5-13-14(6-10)30-9-29-13/h4-7,23H,8-9H2,1-3H3
InChIKeySXMOIPIXLYUQRW-UHFFFAOYSA-N
MW410.38 g/mol
LogP3.64
Rot. Bonds4

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

4-(1,3-benzodioxol-5-yl)-9-hydroxy-5,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one (PubChem CID 54329762) has the molecular formula C22H18O8 and a molecular weight of 410.38 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-9-hydroxy-5,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-9-hydroxy-5,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one
PubChem CID54329762
Molecular FormulaC22H18O8
Molecular Weight410.38 g/mol
Exact Mass410.10
IUPAC Name4-(1,3-benzodioxol-5-yl)-9-hydroxy-5,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one
SMILESCOc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2c(OC)c1OC)COC3=O
InChIInChI=1S/C22H18O8/c1-25-15-7-11-17(21(27-3)20(15)26-2)16(12-8-28-22(24)18(12)19(11)23)10-4-5-13-14(6-10)30-9-29-13/h4-7,23H,8-9H2,1-3H3
InChIKeySXMOIPIXLYUQRW-UHFFFAOYSA-N
XLogP3.64
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(1,3-benzodioxol-5-yl)-9-hydroxy-5,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one with MolForge

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Related Compounds

4-(1,3-benzodioxol-5-yl)-6-hydroxy-5-methoxy-3H-benzo[f][2]benzofuran-1-one
CID 54081891
9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one
CID 118529965
9-(3,4-dimethoxyphenyl)-4-hydroxy-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
CID 10500931
4-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1H-benzo[f][2]benzofuran-3-one
CID 11122050
10-(3,4-dimethoxyphenyl)-9-hydroxy-5,6,7-trimethoxy-3,4-dihydro-2H-anthracen-1-one
CID 19688731
[2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dimethoxyoxan-3-yl] acetate
CID 75240907
4-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]butanenitrile
CID 139511855
(3R,4R)-5-[2-(1,3-benzodioxol-5-yl)-3,4,5-trimethoxyphenyl]-3,4-dimethyloxolan-2-one
CID 102136261
9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-2-methyl-3H-benzo[f]isoindol-1-one
CID 90317230
9-(1,3-benzodioxol-5-yl)-2-(benzylideneamino)-4-hydroxy-6,7-dimethoxy-3H-benzo[f]isoindol-1-one
CID 139511907
6-(1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzaldehyde
CID 39234088
4-(1,3-benzodioxol-5-yl)-7,8-dimethoxynaphthalen-2-ol
CID 102203361

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-9-hydroxy-5,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-9-hydroxy-5,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one (CID 54329762) is 4-(1,3-benzodioxol-5-yl)-9-hydroxy-5,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-9-hydroxy-5,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-9-hydroxy-5,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one is COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2c(OC)c1OC)COC3=O.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-9-hydroxy-5,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one?
The InChIKey is SXMOIPIXLYUQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O8/c1-25-15-7-11-17(21(27-3)20(15)26-2)16(12-8-28-22(24)18(12)19(11)23)10-4-5-13-14(6-10)30-9-29-13/h4-7,23H,8-9H2,1-3H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-9-hydroxy-5,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one?
4-(1,3-benzodioxol-5-yl)-9-hydroxy-5,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one has a molecular weight of 410.38 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-9-hydroxy-5,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 54329762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).