[(2R,3R)-5-ethoxy-7-hydroxy-2-(3,4,5-triethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-triethoxybenzoate

C36H46O11 — CID 77107852

IUPAC[(2R,3R)-5-ethoxy-7-hydroxy-2-(3,4,5-triethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(O)cc2c1C[C@@H](OC(=O)c1cc(OCC)c(OCC)c(OCC)c1)[C@@H](c1cc(OCC)c(OCC)c(OCC)c1)O2
InChIInChI=1S/C36H46O11/c1-8-39-26-19-24(37)20-27-25(26)21-32(33(46-27)22-15-28(40-9-2)34(44-13-6)29(16-22)41-10-3)47-36(38)23-17-30(42-11-4)35(45-14-7)31(18-23)43-12-5/h15-20,32-33,37H,8-14,21H2,1-7H3/t32-,33-/m1/s1
InChIKeyJUGFGDVTEYCVEJ-CZNDPXEESA-N
MW654.75 g/mol
LogP7.08
Rot. Bonds17

About [(2R,3R)-5-ethoxy-7-hydroxy-2-(3,4,5-triethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-triethoxybenzoate

[(2R,3R)-5-ethoxy-7-hydroxy-2-(3,4,5-triethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-triethoxybenzoate (PubChem CID 77107852) has the molecular formula C36H46O11 and a molecular weight of 654.75 g/mol. Its IUPAC name is [(2R,3R)-5-ethoxy-7-hydroxy-2-(3,4,5-triethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-triethoxybenzoate.

Molecular Properties

Compound Name[(2R,3R)-5-ethoxy-7-hydroxy-2-(3,4,5-triethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-triethoxybenzoate
PubChem CID77107852
Molecular FormulaC36H46O11
Molecular Weight654.75 g/mol
Exact Mass654.30
IUPAC Name[(2R,3R)-5-ethoxy-7-hydroxy-2-(3,4,5-triethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(O)cc2c1C[C@@H](OC(=O)c1cc(OCC)c(OCC)c(OCC)c1)[C@@H](c1cc(OCC)c(OCC)c(OCC)c1)O2
InChIInChI=1S/C36H46O11/c1-8-39-26-19-24(37)20-27-25(26)21-32(33(46-27)22-15-28(40-9-2)34(44-13-6)29(16-22)41-10-3)47-36(38)23-17-30(42-11-4)35(45-14-7)31(18-23)43-12-5/h15-20,32-33,37H,8-14,21H2,1-7H3/t32-,33-/m1/s1
InChIKeyJUGFGDVTEYCVEJ-CZNDPXEESA-N
XLogP7.08
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.75
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-5-ethoxy-7-hydroxy-2-(3,4,5-triethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-triethoxybenzoate?
The IUPAC name of [(2R,3R)-5-ethoxy-7-hydroxy-2-(3,4,5-triethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-triethoxybenzoate (CID 77107852) is [(2R,3R)-5-ethoxy-7-hydroxy-2-(3,4,5-triethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-triethoxybenzoate.
What is the SMILES notation for [(2R,3R)-5-ethoxy-7-hydroxy-2-(3,4,5-triethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-triethoxybenzoate?
The canonical SMILES for [(2R,3R)-5-ethoxy-7-hydroxy-2-(3,4,5-triethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-triethoxybenzoate is CCOc1cc(O)cc2c1C[C@@H](OC(=O)c1cc(OCC)c(OCC)c(OCC)c1)[C@@H](c1cc(OCC)c(OCC)c(OCC)c1)O2.
What is the InChIKey of [(2R,3R)-5-ethoxy-7-hydroxy-2-(3,4,5-triethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-triethoxybenzoate?
The InChIKey is JUGFGDVTEYCVEJ-CZNDPXEESA-N. The full InChI is InChI=1S/C36H46O11/c1-8-39-26-19-24(37)20-27-25(26)21-32(33(46-27)22-15-28(40-9-2)34(44-13-6)29(16-22)41-10-3)47-36(38)23-17-30(42-11-4)35(45-14-7)31(18-23)43-12-5/h15-20,32-33,37H,8-14,21H2,1-7H3/t32-,33-/m1/s1.
What are the key properties of [(2R,3R)-5-ethoxy-7-hydroxy-2-(3,4,5-triethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-triethoxybenzoate?
[(2R,3R)-5-ethoxy-7-hydroxy-2-(3,4,5-triethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-triethoxybenzoate has a molecular weight of 654.75 g/mol, XLogP of 7.08, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-5-ethoxy-7-hydroxy-2-(3,4,5-triethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-triethoxybenzoate is sourced from PubChem (CID 77107852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).