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

C40H44O12 — CID 100945228

IUPAC[(2R,3R)-8-[(2R,4R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dimethoxy-2-(2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
SMILESCOc1ccc2c(c1)O[C@@H](c1ccc(OC)c(OC)c1)C[C@H]2c1c(OC)cc(OC)c2c1O[C@H](c1ccc(OC)c(OC)c1OC)[C@H](OC(C)=O)C2
InChIInChI=1S/C40H44O12/c1-21(41)50-35-19-27-31(45-5)20-34(47-7)36(38(27)52-37(35)25-13-15-29(44-4)40(49-9)39(25)48-8)26-18-30(22-10-14-28(43-3)33(16-22)46-6)51-32-17-23(42-2)11-12-24(26)32/h10-17,20,26,30,35,37H,18-19H2,1-9H3/t26-,30-,35-,37-/m1/s1
InChIKeyRRAUTKGQJYXCGO-SEUWDGBYSA-N
MW716.78 g/mol
LogP7.02
Rot. Bonds12

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

[(2R,3R)-8-[(2R,4R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dimethoxy-2-(2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate (PubChem CID 100945228) has the molecular formula C40H44O12 and a molecular weight of 716.78 g/mol. Its IUPAC name is [(2R,3R)-8-[(2R,4R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dimethoxy-2-(2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-8-[(2R,4R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dimethoxy-2-(2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
PubChem CID100945228
Molecular FormulaC40H44O12
Molecular Weight716.78 g/mol
Exact Mass716.28
IUPAC Name[(2R,3R)-8-[(2R,4R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dimethoxy-2-(2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
SMILESCOc1ccc2c(c1)O[C@@H](c1ccc(OC)c(OC)c1)C[C@H]2c1c(OC)cc(OC)c2c1O[C@H](c1ccc(OC)c(OC)c1OC)[C@H](OC(C)=O)C2
InChIInChI=1S/C40H44O12/c1-21(41)50-35-19-27-31(45-5)20-34(47-7)36(38(27)52-37(35)25-13-15-29(44-4)40(49-9)39(25)48-8)26-18-30(22-10-14-28(43-3)33(16-22)46-6)51-32-17-23(42-2)11-12-24(26)32/h10-17,20,26,30,35,37H,18-19H2,1-9H3/t26-,30-,35-,37-/m1/s1
InChIKeyRRAUTKGQJYXCGO-SEUWDGBYSA-N
XLogP7.02
TPSA118.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.78
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-8-[(2R,4R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dimethoxy-2-(2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate?
The IUPAC name of [(2R,3R)-8-[(2R,4R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dimethoxy-2-(2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate (CID 100945228) is [(2R,3R)-8-[(2R,4R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dimethoxy-2-(2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate.
What is the SMILES notation for [(2R,3R)-8-[(2R,4R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dimethoxy-2-(2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate?
The canonical SMILES for [(2R,3R)-8-[(2R,4R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dimethoxy-2-(2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate is COc1ccc2c(c1)O[C@@H](c1ccc(OC)c(OC)c1)C[C@H]2c1c(OC)cc(OC)c2c1O[C@H](c1ccc(OC)c(OC)c1OC)[C@H](OC(C)=O)C2.
What is the InChIKey of [(2R,3R)-8-[(2R,4R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dimethoxy-2-(2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate?
The InChIKey is RRAUTKGQJYXCGO-SEUWDGBYSA-N. The full InChI is InChI=1S/C40H44O12/c1-21(41)50-35-19-27-31(45-5)20-34(47-7)36(38(27)52-37(35)25-13-15-29(44-4)40(49-9)39(25)48-8)26-18-30(22-10-14-28(43-3)33(16-22)46-6)51-32-17-23(42-2)11-12-24(26)32/h10-17,20,26,30,35,37H,18-19H2,1-9H3/t26-,30-,35-,37-/m1/s1.
What are the key properties of [(2R,3R)-8-[(2R,4R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dimethoxy-2-(2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate?
[(2R,3R)-8-[(2R,4R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dimethoxy-2-(2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate has a molecular weight of 716.78 g/mol, XLogP of 7.02, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-8-[(2R,4R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dimethoxy-2-(2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate is sourced from PubChem (CID 100945228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).