5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one

C22H20O7 — CID 10408428

IUPAC5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
SMILESCOc1cc(C2C3=C(COC3=O)Cc3cc4c(cc32)OCO4)cc(OC)c1OC
InChIInChI=1S/C22H20O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,19H,4,9-10H2,1-3H3
InChIKeyOPGVEBTYBAOEHZ-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.98
Rot. Bonds4

About 5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one

5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one (PubChem CID 10408428) has the molecular formula C22H20O7 and a molecular weight of 396.40 g/mol. Its IUPAC name is 5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one.

Molecular Properties

Compound Name5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
PubChem CID10408428
Molecular FormulaC22H20O7
Molecular Weight396.40 g/mol
Exact Mass396.12
IUPAC Name5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
SMILESCOc1cc(C2C3=C(COC3=O)Cc3cc4c(cc32)OCO4)cc(OC)c1OC
InChIInChI=1S/C22H20O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,19H,4,9-10H2,1-3H3
InChIKeyOPGVEBTYBAOEHZ-UHFFFAOYSA-N
XLogP2.98
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one?
The IUPAC name of 5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one (CID 10408428) is 5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one.
What is the SMILES notation for 5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one?
The canonical SMILES for 5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one is COc1cc(C2C3=C(COC3=O)Cc3cc4c(cc32)OCO4)cc(OC)c1OC.
What is the InChIKey of 5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one?
The InChIKey is OPGVEBTYBAOEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,19H,4,9-10H2,1-3H3.
What are the key properties of 5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one?
5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one has a molecular weight of 396.40 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one is sourced from PubChem (CID 10408428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).