[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

C30H30O12 — CID 75240907

IUPAC[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
SMILESCOc1cc2c(OC3OCC(OC)C(OC)C3OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
InChIInChI=1S/C30H30O12/c1-14(31)41-28-27(36-5)23(35-4)12-38-30(28)42-26-17-10-21(34-3)20(33-2)9-16(17)24(25-18(26)11-37-29(25)32)15-6-7-19-22(8-15)40-13-39-19/h6-10,23,27-28,30H,11-13H2,1-5H3
InChIKeyBDZDYCZINYMFNQ-UHFFFAOYSA-N
MW582.56 g/mol
LogP3.62
Rot. Bonds8

About [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

[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 (PubChem CID 75240907) has the molecular formula C30H30O12 and a molecular weight of 582.56 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID75240907
Molecular FormulaC30H30O12
Molecular Weight582.56 g/mol
Exact Mass582.17
IUPAC Name[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
SMILESCOc1cc2c(OC3OCC(OC)C(OC)C3OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
InChIInChI=1S/C30H30O12/c1-14(31)41-28-27(36-5)23(35-4)12-38-30(28)42-26-17-10-21(34-3)20(33-2)9-16(17)24(25-18(26)11-37-29(25)32)15-6-7-19-22(8-15)40-13-39-19/h6-10,23,27-28,30H,11-13H2,1-5H3
InChIKeyBDZDYCZINYMFNQ-UHFFFAOYSA-N
XLogP3.62
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.56
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc2c(OC3OCC(OC)C(OC)C3OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3.
What is the InChIKey of [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?
The InChIKey is BDZDYCZINYMFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O12/c1-14(31)41-28-27(36-5)23(35-4)12-38-30(28)42-26-17-10-21(34-3)20(33-2)9-16(17)24(25-18(26)11-37-29(25)32)15-6-7-19-22(8-15)40-13-39-19/h6-10,23,27-28,30H,11-13H2,1-5H3.
What are the key properties of [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?
[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 has a molecular weight of 582.56 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 75240907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).