[5-[3-acetyloxy-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-8-yl]-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate

C42H46O14 — CID 636315

IUPAC[5-[3-acetyloxy-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-8-yl]-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate
SMILESCOc1ccc(C2Oc3c(c(-c4c(OC)cc(OC)c5c4OC(c4ccc(OC)c(OC)c4)C(OC(C)=O)C5)cc(OC)c3OC)CC2OC(C)=O)cc1OC
InChIInChI=1S/C42H46O14/c1-21(43)53-35-18-26-25(17-34(51-9)42(52-10)41(26)56-39(35)24-12-14-29(46-4)32(16-24)49-7)37-33(50-8)20-30(47-5)27-19-36(54-22(2)44)38(55-40(27)37)23-11-13-28(45-3)31(15-23)48-6/h11-17,20,35-36,38-39H,18-19H2,1-10H3
InChIKeyUBLSSMATXZFSQO-UHFFFAOYSA-N
MW774.82 g/mol
LogP6.64
Rot. Bonds13

About [5-[3-acetyloxy-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-8-yl]-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate

[5-[3-acetyloxy-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-8-yl]-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate (PubChem CID 636315) has the molecular formula C42H46O14 and a molecular weight of 774.82 g/mol. Its IUPAC name is [5-[3-acetyloxy-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-8-yl]-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate.

Molecular Properties

Compound Name[5-[3-acetyloxy-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-8-yl]-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate
PubChem CID636315
Molecular FormulaC42H46O14
Molecular Weight774.82 g/mol
Exact Mass774.29
IUPAC Name[5-[3-acetyloxy-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-8-yl]-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate
SMILESCOc1ccc(C2Oc3c(c(-c4c(OC)cc(OC)c5c4OC(c4ccc(OC)c(OC)c4)C(OC(C)=O)C5)cc(OC)c3OC)CC2OC(C)=O)cc1OC
InChIInChI=1S/C42H46O14/c1-21(43)53-35-18-26-25(17-34(51-9)42(52-10)41(26)56-39(35)24-12-14-29(46-4)32(16-24)49-7)37-33(50-8)20-30(47-5)27-19-36(54-22(2)44)38(55-40(27)37)23-11-13-28(45-3)31(15-23)48-6/h11-17,20,35-36,38-39H,18-19H2,1-10H3
InChIKeyUBLSSMATXZFSQO-UHFFFAOYSA-N
XLogP6.64
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.82
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze [5-[3-acetyloxy-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-8-yl]-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[3-acetyloxy-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-8-yl]-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate?
The IUPAC name of [5-[3-acetyloxy-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-8-yl]-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate (CID 636315) is [5-[3-acetyloxy-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-8-yl]-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate.
What is the SMILES notation for [5-[3-acetyloxy-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-8-yl]-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate?
The canonical SMILES for [5-[3-acetyloxy-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-8-yl]-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate is COc1ccc(C2Oc3c(c(-c4c(OC)cc(OC)c5c4OC(c4ccc(OC)c(OC)c4)C(OC(C)=O)C5)cc(OC)c3OC)CC2OC(C)=O)cc1OC.
What is the InChIKey of [5-[3-acetyloxy-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-8-yl]-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate?
The InChIKey is UBLSSMATXZFSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46O14/c1-21(43)53-35-18-26-25(17-34(51-9)42(52-10)41(26)56-39(35)24-12-14-29(46-4)32(16-24)49-7)37-33(50-8)20-30(47-5)27-19-36(54-22(2)44)38(55-40(27)37)23-11-13-28(45-3)31(15-23)48-6/h11-17,20,35-36,38-39H,18-19H2,1-10H3.
What are the key properties of [5-[3-acetyloxy-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-8-yl]-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate?
[5-[3-acetyloxy-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-8-yl]-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate has a molecular weight of 774.82 g/mol, XLogP of 6.64, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-acetyloxy-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-8-yl]-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2H-chromen-3-yl] acetate is sourced from PubChem (CID 636315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).