5-[tert-butyl(diphenyl)silyl]oxy-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

C38H36O8Si — CID 169446908

IUPAC5-[tert-butyl(diphenyl)silyl]oxy-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILESCOc1cc(-c2c3c(c(O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC
InChIInChI=1S/C38H36O8Si/c1-38(2,3)47(24-13-9-7-10-14-24,25-15-11-8-12-16-25)46-35-27-20-30-29(44-22-45-30)19-26(27)33(34-28(35)21-43-37(34)39)23-17-31(40-4)36(42-6)32(18-23)41-5/h7-20H,21-22H2,1-6H3
InChIKeyIILUJJXGJVBEGD-UHFFFAOYSA-N
MW648.78 g/mol
LogP6.87
Rot. Bonds8

About 5-[tert-butyl(diphenyl)silyl]oxy-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

5-[tert-butyl(diphenyl)silyl]oxy-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (PubChem CID 169446908) has the molecular formula C38H36O8Si and a molecular weight of 648.78 g/mol. Its IUPAC name is 5-[tert-butyl(diphenyl)silyl]oxy-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.

Molecular Properties

Compound Name5-[tert-butyl(diphenyl)silyl]oxy-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
PubChem CID169446908
Molecular FormulaC38H36O8Si
Molecular Weight648.78 g/mol
Exact Mass648.22
IUPAC Name5-[tert-butyl(diphenyl)silyl]oxy-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILESCOc1cc(-c2c3c(c(O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC
InChIInChI=1S/C38H36O8Si/c1-38(2,3)47(24-13-9-7-10-14-24,25-15-11-8-12-16-25)46-35-27-20-30-29(44-22-45-30)19-26(27)33(34-28(35)21-43-37(34)39)23-17-31(40-4)36(42-6)32(18-23)41-5/h7-20H,21-22H2,1-6H3
InChIKeyIILUJJXGJVBEGD-UHFFFAOYSA-N
XLogP6.87
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.78
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

9-(1,3-benzodioxol-5-yl)-4-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one
CID 118529965
4-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]butanenitrile
CID 139511855
4-methoxy-9-(4-methoxyphenyl)-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one
CID 118529990
4-(1,3-benzodioxol-5-yl)-9-hydroxy-5,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one
CID 54329762
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
5,6,7-trimethoxy-9-(3,4,5-trimethoxyphenyl)-1H-benzo[f][2]benzofuran-3-one
CID 101050695
5-(3,4-dimethoxyphenyl)-9-methoxy-[1]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 162850692
3-[2-[4-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethoxyphenyl]acetyl]-4-phenyl-1,3-oxazolidin-2-one
CID 174059847
4-methoxy-9-(3-methoxy-5-methylphenyl)-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one
CID 118530000
9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-propoxy-3H-benzo[f][2]benzofuran-1-one
CID 158694845
[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
9-(3,4-dimethoxyphenyl)-4-hydroxy-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
CID 10500931

Frequently Asked Questions

What is the IUPAC name of 5-[tert-butyl(diphenyl)silyl]oxy-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The IUPAC name of 5-[tert-butyl(diphenyl)silyl]oxy-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (CID 169446908) is 5-[tert-butyl(diphenyl)silyl]oxy-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.
What is the SMILES notation for 5-[tert-butyl(diphenyl)silyl]oxy-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The canonical SMILES for 5-[tert-butyl(diphenyl)silyl]oxy-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is COc1cc(-c2c3c(c(O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC.
What is the InChIKey of 5-[tert-butyl(diphenyl)silyl]oxy-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The InChIKey is IILUJJXGJVBEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36O8Si/c1-38(2,3)47(24-13-9-7-10-14-24,25-15-11-8-12-16-25)46-35-27-20-30-29(44-22-45-30)19-26(27)33(34-28(35)21-43-37(34)39)23-17-31(40-4)36(42-6)32(18-23)41-5/h7-20H,21-22H2,1-6H3.
What are the key properties of 5-[tert-butyl(diphenyl)silyl]oxy-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
5-[tert-butyl(diphenyl)silyl]oxy-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one has a molecular weight of 648.78 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[tert-butyl(diphenyl)silyl]oxy-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 169446908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).