(2R,3S)-5,7-dimethoxy-2-(4-methoxyphenyl)-3-[(2R)-2,4,6-trimethoxy-2-[(4-methoxyphenyl)methyl]-3-oxo-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one

C37H36O11 — CID 15886368

IUPAC(2R,3S)-5,7-dimethoxy-2-(4-methoxyphenyl)-3-[(2R)-2,4,6-trimethoxy-2-[(4-methoxyphenyl)methyl]-3-oxo-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one
SMILESCOc1ccc(C[C@@]2(OC)Oc3cc(OC)c([C@@H]4C(=O)c5c(OC)cc(OC)cc5O[C@H]4c4ccc(OC)cc4)c(OC)c3C2=O)cc1
InChIInChI=1S/C37H36O11/c1-40-22-12-8-20(9-13-22)19-37(46-7)36(39)31-28(48-37)18-26(44-5)30(35(31)45-6)32-33(38)29-25(43-4)16-24(42-3)17-27(29)47-34(32)21-10-14-23(41-2)15-11-21/h8-18,32,34H,19H2,1-7H3/t32-,34+,37-/m1/s1
InChIKeySMAYSPKAFBRSJA-QKQQOPLCSA-N
MW656.68 g/mol
LogP6.00
Rot. Bonds11

About (2R,3S)-5,7-dimethoxy-2-(4-methoxyphenyl)-3-[(2R)-2,4,6-trimethoxy-2-[(4-methoxyphenyl)methyl]-3-oxo-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one

(2R,3S)-5,7-dimethoxy-2-(4-methoxyphenyl)-3-[(2R)-2,4,6-trimethoxy-2-[(4-methoxyphenyl)methyl]-3-oxo-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one (PubChem CID 15886368) has the molecular formula C37H36O11 and a molecular weight of 656.68 g/mol. Its IUPAC name is (2R,3S)-5,7-dimethoxy-2-(4-methoxyphenyl)-3-[(2R)-2,4,6-trimethoxy-2-[(4-methoxyphenyl)methyl]-3-oxo-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2R,3S)-5,7-dimethoxy-2-(4-methoxyphenyl)-3-[(2R)-2,4,6-trimethoxy-2-[(4-methoxyphenyl)methyl]-3-oxo-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one
PubChem CID15886368
Molecular FormulaC37H36O11
Molecular Weight656.68 g/mol
Exact Mass656.23
IUPAC Name(2R,3S)-5,7-dimethoxy-2-(4-methoxyphenyl)-3-[(2R)-2,4,6-trimethoxy-2-[(4-methoxyphenyl)methyl]-3-oxo-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one
SMILESCOc1ccc(C[C@@]2(OC)Oc3cc(OC)c([C@@H]4C(=O)c5c(OC)cc(OC)cc5O[C@H]4c4ccc(OC)cc4)c(OC)c3C2=O)cc1
InChIInChI=1S/C37H36O11/c1-40-22-12-8-20(9-13-22)19-37(46-7)36(39)31-28(48-37)18-26(44-5)30(35(31)45-6)32-33(38)29-25(43-4)16-24(42-3)17-27(29)47-34(32)21-10-14-23(41-2)15-11-21/h8-18,32,34H,19H2,1-7H3/t32-,34+,37-/m1/s1
InChIKeySMAYSPKAFBRSJA-QKQQOPLCSA-N
XLogP6.00
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.68
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (2R,3S)-5,7-dimethoxy-2-(4-methoxyphenyl)-3-[(2R)-2,4,6-trimethoxy-2-[(4-methoxyphenyl)methyl]-3-oxo-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5,7-dimethoxy-2-(4-methoxyphenyl)-3-[(2R)-2,4,6-trimethoxy-2-[(4-methoxyphenyl)methyl]-3-oxo-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one?
The IUPAC name of (2R,3S)-5,7-dimethoxy-2-(4-methoxyphenyl)-3-[(2R)-2,4,6-trimethoxy-2-[(4-methoxyphenyl)methyl]-3-oxo-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one (CID 15886368) is (2R,3S)-5,7-dimethoxy-2-(4-methoxyphenyl)-3-[(2R)-2,4,6-trimethoxy-2-[(4-methoxyphenyl)methyl]-3-oxo-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2R,3S)-5,7-dimethoxy-2-(4-methoxyphenyl)-3-[(2R)-2,4,6-trimethoxy-2-[(4-methoxyphenyl)methyl]-3-oxo-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one?
The canonical SMILES for (2R,3S)-5,7-dimethoxy-2-(4-methoxyphenyl)-3-[(2R)-2,4,6-trimethoxy-2-[(4-methoxyphenyl)methyl]-3-oxo-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one is COc1ccc(C[C@@]2(OC)Oc3cc(OC)c([C@@H]4C(=O)c5c(OC)cc(OC)cc5O[C@H]4c4ccc(OC)cc4)c(OC)c3C2=O)cc1.
What is the InChIKey of (2R,3S)-5,7-dimethoxy-2-(4-methoxyphenyl)-3-[(2R)-2,4,6-trimethoxy-2-[(4-methoxyphenyl)methyl]-3-oxo-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one?
The InChIKey is SMAYSPKAFBRSJA-QKQQOPLCSA-N. The full InChI is InChI=1S/C37H36O11/c1-40-22-12-8-20(9-13-22)19-37(46-7)36(39)31-28(48-37)18-26(44-5)30(35(31)45-6)32-33(38)29-25(43-4)16-24(42-3)17-27(29)47-34(32)21-10-14-23(41-2)15-11-21/h8-18,32,34H,19H2,1-7H3/t32-,34+,37-/m1/s1.
What are the key properties of (2R,3S)-5,7-dimethoxy-2-(4-methoxyphenyl)-3-[(2R)-2,4,6-trimethoxy-2-[(4-methoxyphenyl)methyl]-3-oxo-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one?
(2R,3S)-5,7-dimethoxy-2-(4-methoxyphenyl)-3-[(2R)-2,4,6-trimethoxy-2-[(4-methoxyphenyl)methyl]-3-oxo-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one has a molecular weight of 656.68 g/mol, XLogP of 6.00, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5,7-dimethoxy-2-(4-methoxyphenyl)-3-[(2R)-2,4,6-trimethoxy-2-[(4-methoxyphenyl)methyl]-3-oxo-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 15886368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).