(2S,3R)-2-(3,4-dimethoxyphenyl)-7-(hydroxymethyl)-3-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-5-methoxy-2,3-dihydrochromen-4-one

C28H30O9 — CID 71004742

IUPAC(2S,3R)-2-(3,4-dimethoxyphenyl)-7-(hydroxymethyl)-3-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-5-methoxy-2,3-dihydrochromen-4-one
SMILESCOc1cc(CO)c([C@H]2C(=O)c3c(OC)cc(CO)cc3O[C@@H]2c2ccc(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C28H30O9/c1-32-18-10-17(14-30)24(22(12-18)36-5)26-27(31)25-21(35-4)8-15(13-29)9-23(25)37-28(26)16-6-7-19(33-2)20(11-16)34-3/h6-12,26,28-30H,13-14H2,1-5H3/t26-,28+/m0/s1
InChIKeyRYPTUIOVXDSYFH-XTEPFMGCSA-N
MW510.54 g/mol
LogP3.81
Rot. Bonds9

About (2S,3R)-2-(3,4-dimethoxyphenyl)-7-(hydroxymethyl)-3-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-5-methoxy-2,3-dihydrochromen-4-one

(2S,3R)-2-(3,4-dimethoxyphenyl)-7-(hydroxymethyl)-3-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-5-methoxy-2,3-dihydrochromen-4-one (PubChem CID 71004742) has the molecular formula C28H30O9 and a molecular weight of 510.54 g/mol. Its IUPAC name is (2S,3R)-2-(3,4-dimethoxyphenyl)-7-(hydroxymethyl)-3-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-5-methoxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S,3R)-2-(3,4-dimethoxyphenyl)-7-(hydroxymethyl)-3-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-5-methoxy-2,3-dihydrochromen-4-one
PubChem CID71004742
Molecular FormulaC28H30O9
Molecular Weight510.54 g/mol
Exact Mass510.19
IUPAC Name(2S,3R)-2-(3,4-dimethoxyphenyl)-7-(hydroxymethyl)-3-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-5-methoxy-2,3-dihydrochromen-4-one
SMILESCOc1cc(CO)c([C@H]2C(=O)c3c(OC)cc(CO)cc3O[C@@H]2c2ccc(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C28H30O9/c1-32-18-10-17(14-30)24(22(12-18)36-5)26-27(31)25-21(35-4)8-15(13-29)9-23(25)37-28(26)16-6-7-19(33-2)20(11-16)34-3/h6-12,26,28-30H,13-14H2,1-5H3/t26-,28+/m0/s1
InChIKeyRYPTUIOVXDSYFH-XTEPFMGCSA-N
XLogP3.81
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one
CID 118983376
(2S,3S)-2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxy-2,3-dihydrochromen-4-one
CID 23270520
[(2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 91727421
8-[(2R,3S)-5,7-dimethoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one
CID 44559460
(2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 10403456
(2S,3S)-3-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 154496184
5,7-dimethoxy-2-(4-methoxyphenyl)-3-[2,4,6-trimethoxy-2-[(4-methoxyphenyl)methyl]-3-oxo-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one
CID 163081005
(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
(2R,3R)-2-[(2S,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one
CID 71524029
(2S,3S,4S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromene-3,4-diol
CID 14991958
(2S,3S)-3-(3,4-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one
CID 71028102
(3R)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol
CID 102352404

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(3,4-dimethoxyphenyl)-7-(hydroxymethyl)-3-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-5-methoxy-2,3-dihydrochromen-4-one?
The IUPAC name of (2S,3R)-2-(3,4-dimethoxyphenyl)-7-(hydroxymethyl)-3-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-5-methoxy-2,3-dihydrochromen-4-one (CID 71004742) is (2S,3R)-2-(3,4-dimethoxyphenyl)-7-(hydroxymethyl)-3-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-5-methoxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S,3R)-2-(3,4-dimethoxyphenyl)-7-(hydroxymethyl)-3-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-5-methoxy-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S,3R)-2-(3,4-dimethoxyphenyl)-7-(hydroxymethyl)-3-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-5-methoxy-2,3-dihydrochromen-4-one is COc1cc(CO)c([C@H]2C(=O)c3c(OC)cc(CO)cc3O[C@@H]2c2ccc(OC)c(OC)c2)c(OC)c1.
What is the InChIKey of (2S,3R)-2-(3,4-dimethoxyphenyl)-7-(hydroxymethyl)-3-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-5-methoxy-2,3-dihydrochromen-4-one?
The InChIKey is RYPTUIOVXDSYFH-XTEPFMGCSA-N. The full InChI is InChI=1S/C28H30O9/c1-32-18-10-17(14-30)24(22(12-18)36-5)26-27(31)25-21(35-4)8-15(13-29)9-23(25)37-28(26)16-6-7-19(33-2)20(11-16)34-3/h6-12,26,28-30H,13-14H2,1-5H3/t26-,28+/m0/s1.
What are the key properties of (2S,3R)-2-(3,4-dimethoxyphenyl)-7-(hydroxymethyl)-3-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-5-methoxy-2,3-dihydrochromen-4-one?
(2S,3R)-2-(3,4-dimethoxyphenyl)-7-(hydroxymethyl)-3-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-5-methoxy-2,3-dihydrochromen-4-one has a molecular weight of 510.54 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(3,4-dimethoxyphenyl)-7-(hydroxymethyl)-3-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-5-methoxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 71004742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).