[4-[3-acetyloxy-7-methoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-8-yl]-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate

C42H44O15 — CID 162938980

IUPAC[4-[3-acetyloxy-7-methoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-8-yl]-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
SMILESCOc1ccc2c(c1)OC(c1cc(OC)c(OC)c(OC)c1)C(OC(C)=O)C2c1c(OC)ccc2c1OC(c1cc(OC)c(OC)c(OC)c1)C(OC(C)=O)C2=O
InChIInChI=1S/C42H44O15/c1-20(43)54-41-33(25-12-11-24(46-3)19-28(25)56-36(41)22-15-29(48-5)39(52-9)30(16-22)49-6)34-27(47-4)14-13-26-35(45)42(55-21(2)44)37(57-38(26)34)23-17-31(50-7)40(53-10)32(18-23)51-8/h11-19,33,36-37,41-42H,1-10H3
InChIKeyUBMLVLLJYXEBJZ-UHFFFAOYSA-N
MW788.80 g/mol
LogP6.20
Rot. Bonds13

About [4-[3-acetyloxy-7-methoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-8-yl]-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate

[4-[3-acetyloxy-7-methoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-8-yl]-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate (PubChem CID 162938980) has the molecular formula C42H44O15 and a molecular weight of 788.80 g/mol. Its IUPAC name is [4-[3-acetyloxy-7-methoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-8-yl]-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate.

Molecular Properties

Compound Name[4-[3-acetyloxy-7-methoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-8-yl]-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
PubChem CID162938980
Molecular FormulaC42H44O15
Molecular Weight788.80 g/mol
Exact Mass788.27
IUPAC Name[4-[3-acetyloxy-7-methoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-8-yl]-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
SMILESCOc1ccc2c(c1)OC(c1cc(OC)c(OC)c(OC)c1)C(OC(C)=O)C2c1c(OC)ccc2c1OC(c1cc(OC)c(OC)c(OC)c1)C(OC(C)=O)C2=O
InChIInChI=1S/C42H44O15/c1-20(43)54-41-33(25-12-11-24(46-3)19-28(25)56-36(41)22-15-29(48-5)39(52-9)30(16-22)49-6)34-27(47-4)14-13-26-35(45)42(55-21(2)44)37(57-38(26)34)23-17-31(50-7)40(53-10)32(18-23)51-8/h11-19,33,36-37,41-42H,1-10H3
InChIKeyUBMLVLLJYXEBJZ-UHFFFAOYSA-N
XLogP6.20
TPSA161.97 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.80
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze [4-[3-acetyloxy-7-methoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-8-yl]-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate with MolForge

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Related Compounds

[(2R,3S,4R)-4-[(2R,3R,4S)-3,4-diacetyloxy-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate
CID 162868665
[(2S,3S,4S)-5,7-dimethoxy-4-(2,4,6-trimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 10531369
[(2R,3R)-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 14539349
methyl (2S,3S)-3-acetyloxy-6-[(2R,3S,4S)-3-acetyloxy-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromene-8-carboxylate
CID 162971324
[(2R,3R)-7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 14079030
[(2R,3R,4S)-4-[[(2R,3R,4R)-3-acetyloxy-2-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-2H-chromen-4-yl]oxy]-7,8-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 163011084
[(2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 91727421
(6R,6aS,12bR)-6-(3,4-dimethoxyphenyl)-3,10,11,12-tetramethoxy-6a,12b-dihydro-6H-isochromeno[3,4-c]chromen-8-one
CID 14463108
[2-(3,4-diacetyloxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 11259330
[5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-methoxybenzoate
CID 56846842
[(6R,6aS,11bR)-1,3,9-trimethoxy-6-(3,4,5-trimethoxyphenyl)-6a,11b-dihydro-6H-[1]benzofuro[2,3-c]chromen-11-yl] acetate
CID 10554392
[(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate
CID 23241616

Frequently Asked Questions

What is the IUPAC name of [4-[3-acetyloxy-7-methoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-8-yl]-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate?
The IUPAC name of [4-[3-acetyloxy-7-methoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-8-yl]-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate (CID 162938980) is [4-[3-acetyloxy-7-methoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-8-yl]-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate.
What is the SMILES notation for [4-[3-acetyloxy-7-methoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-8-yl]-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate?
The canonical SMILES for [4-[3-acetyloxy-7-methoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-8-yl]-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate is COc1ccc2c(c1)OC(c1cc(OC)c(OC)c(OC)c1)C(OC(C)=O)C2c1c(OC)ccc2c1OC(c1cc(OC)c(OC)c(OC)c1)C(OC(C)=O)C2=O.
What is the InChIKey of [4-[3-acetyloxy-7-methoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-8-yl]-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate?
The InChIKey is UBMLVLLJYXEBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44O15/c1-20(43)54-41-33(25-12-11-24(46-3)19-28(25)56-36(41)22-15-29(48-5)39(52-9)30(16-22)49-6)34-27(47-4)14-13-26-35(45)42(55-21(2)44)37(57-38(26)34)23-17-31(50-7)40(53-10)32(18-23)51-8/h11-19,33,36-37,41-42H,1-10H3.
What are the key properties of [4-[3-acetyloxy-7-methoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-8-yl]-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate?
[4-[3-acetyloxy-7-methoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-8-yl]-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate has a molecular weight of 788.80 g/mol, XLogP of 6.20, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-acetyloxy-7-methoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-8-yl]-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate is sourced from PubChem (CID 162938980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).