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

C31H36O11 — CID 122179373

IUPAC[(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)Cc1cc(OC)c(OC)c(OC)c1)C2
InChIInChI=1S/C31H36O11/c1-33-19-14-21(34-2)20-16-27(41-28(32)11-17-9-23(35-3)30(39-7)24(10-17)36-4)29(42-22(20)15-19)18-12-25(37-5)31(40-8)26(13-18)38-6/h9-10,12-15,27,29H,11,16H2,1-8H3/t27-,29-/m1/s1
InChIKeyROHMUMVTRZETHY-XRKRLSELSA-N
MW584.62 g/mol
LogP4.59
Rot. Bonds12

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

[(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-(3,4,5-trimethoxyphenyl)acetate (PubChem CID 122179373) has the molecular formula C31H36O11 and a molecular weight of 584.62 g/mol. Its IUPAC name is [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-(3,4,5-trimethoxyphenyl)acetate.

Molecular Properties

Compound Name[(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-(3,4,5-trimethoxyphenyl)acetate
PubChem CID122179373
Molecular FormulaC31H36O11
Molecular Weight584.62 g/mol
Exact Mass584.23
IUPAC Name[(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)Cc1cc(OC)c(OC)c(OC)c1)C2
InChIInChI=1S/C31H36O11/c1-33-19-14-21(34-2)20-16-27(41-28(32)11-17-9-23(35-3)30(39-7)24(10-17)36-4)29(42-22(20)15-19)18-12-25(37-5)31(40-8)26(13-18)38-6/h9-10,12-15,27,29H,11,16H2,1-8H3/t27-,29-/m1/s1
InChIKeyROHMUMVTRZETHY-XRKRLSELSA-N
XLogP4.59
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.62
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-(3,4,5-trimethoxyphenyl)acetate?
The IUPAC name of [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-(3,4,5-trimethoxyphenyl)acetate (CID 122179373) is [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-(3,4,5-trimethoxyphenyl)acetate.
What is the SMILES notation for [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-(3,4,5-trimethoxyphenyl)acetate?
The canonical SMILES for [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-(3,4,5-trimethoxyphenyl)acetate is COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)Cc1cc(OC)c(OC)c(OC)c1)C2.
What is the InChIKey of [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-(3,4,5-trimethoxyphenyl)acetate?
The InChIKey is ROHMUMVTRZETHY-XRKRLSELSA-N. The full InChI is InChI=1S/C31H36O11/c1-33-19-14-21(34-2)20-16-27(41-28(32)11-17-9-23(35-3)30(39-7)24(10-17)36-4)29(42-22(20)15-19)18-12-25(37-5)31(40-8)26(13-18)38-6/h9-10,12-15,27,29H,11,16H2,1-8H3/t27-,29-/m1/s1.
What are the key properties of [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-(3,4,5-trimethoxyphenyl)acetate?
[(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-(3,4,5-trimethoxyphenyl)acetate has a molecular weight of 584.62 g/mol, XLogP of 4.59, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2-(3,4,5-trimethoxyphenyl)acetate is sourced from PubChem (CID 122179373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).