9-(1,3-benzodioxol-5-yl)-4-[(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one

C30H30O9 — CID 130376617

IUPAC9-(1,3-benzodioxol-5-yl)-4-[(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
SMILESCOc1cc2c(OC3CCC4OC(C)(C)OC4C3)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
InChIInChI=1S/C30H30O9/c1-30(2)38-21-8-6-16(10-25(21)39-30)37-28-18-12-23(33-4)22(32-3)11-17(18)26(27-19(28)13-34-29(27)31)15-5-7-20-24(9-15)36-14-35-20/h5,7,9,11-12,16,21,25H,6,8,10,13-14H2,1-4H3
InChIKeyMOVJJHFEIVHVRW-UHFFFAOYSA-N
MW534.56 g/mol
LogP5.37
Rot. Bonds5

About 9-(1,3-benzodioxol-5-yl)-4-[(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one

9-(1,3-benzodioxol-5-yl)-4-[(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one (PubChem CID 130376617) has the molecular formula C30H30O9 and a molecular weight of 534.56 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-yl)-4-[(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one.

Molecular Properties

Compound Name9-(1,3-benzodioxol-5-yl)-4-[(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
PubChem CID130376617
Molecular FormulaC30H30O9
Molecular Weight534.56 g/mol
Exact Mass534.19
IUPAC Name9-(1,3-benzodioxol-5-yl)-4-[(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
SMILESCOc1cc2c(OC3CCC4OC(C)(C)OC4C3)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
InChIInChI=1S/C30H30O9/c1-30(2)38-21-8-6-16(10-25(21)39-30)37-28-18-12-23(33-4)22(32-3)11-17(18)26(27-19(28)13-34-29(27)31)15-5-7-20-24(9-15)36-14-35-20/h5,7,9,11-12,16,21,25H,6,8,10,13-14H2,1-4H3
InChIKeyMOVJJHFEIVHVRW-UHFFFAOYSA-N
XLogP5.37
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.56
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 9-(1,3-benzodioxol-5-yl)-4-[(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxol-5-yl)-4-[(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one?
The IUPAC name of 9-(1,3-benzodioxol-5-yl)-4-[(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one (CID 130376617) is 9-(1,3-benzodioxol-5-yl)-4-[(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one.
What is the SMILES notation for 9-(1,3-benzodioxol-5-yl)-4-[(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one?
The canonical SMILES for 9-(1,3-benzodioxol-5-yl)-4-[(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one is COc1cc2c(OC3CCC4OC(C)(C)OC4C3)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3.
What is the InChIKey of 9-(1,3-benzodioxol-5-yl)-4-[(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one?
The InChIKey is MOVJJHFEIVHVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O9/c1-30(2)38-21-8-6-16(10-25(21)39-30)37-28-18-12-23(33-4)22(32-3)11-17(18)26(27-19(28)13-34-29(27)31)15-5-7-20-24(9-15)36-14-35-20/h5,7,9,11-12,16,21,25H,6,8,10,13-14H2,1-4H3.
What are the key properties of 9-(1,3-benzodioxol-5-yl)-4-[(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one?
9-(1,3-benzodioxol-5-yl)-4-[(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one has a molecular weight of 534.56 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzodioxol-5-yl)-4-[(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 130376617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).