(2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one

C28H30O9 — CID 118983376

IUPAC(2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one
SMILESCOc1cc(OC)c2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@H](c1c(OC)cc(OC)cc1OC)C2=O
InChIInChI=1S/C28H30O9/c1-30-16-11-20(34-5)24(21(12-16)35-6)26-27(29)25-22(36-7)13-17(31-2)14-23(25)37-28(26)15-8-9-18(32-3)19(10-15)33-4/h8-14,26,28H,1-7H3/t26-,28-/m1/s1
InChIKeyVZNAXNBZQSFKAO-IXCJQBJRSA-N
MW510.54 g/mol
LogP4.85
Rot. Bonds9

About (2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one

(2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 118983376) has the molecular formula C28H30O9 and a molecular weight of 510.54 g/mol. Its IUPAC name is (2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID118983376
Molecular FormulaC28H30O9
Molecular Weight510.54 g/mol
Exact Mass510.19
IUPAC Name(2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one
SMILESCOc1cc(OC)c2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@H](c1c(OC)cc(OC)cc1OC)C2=O
InChIInChI=1S/C28H30O9/c1-30-16-11-20(34-5)24(21(12-16)35-6)26-27(29)25-22(36-7)13-17(31-2)14-23(25)37-28(26)15-8-9-18(32-3)19(10-15)33-4/h8-14,26,28H,1-7H3/t26-,28-/m1/s1
InChIKeyVZNAXNBZQSFKAO-IXCJQBJRSA-N
XLogP4.85
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,3S)-2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxy-2,3-dihydrochromen-4-one
CID 23270520
(2S,3R)-2-(3,4-dimethoxyphenyl)-7-(hydroxymethyl)-3-[2-(hydroxymethyl)-4,6-dimethoxyphenyl]-5-methoxy-2,3-dihydrochromen-4-one
CID 71004742
[(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
(2S,3S)-3-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 154496184
(2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 10403456
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
(3R)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol
CID 102352404
2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-methyl-3,4-dihydro-2H-chromene
CID 22094936
(6R,6aS,12bR)-6-(3,4-dimethoxyphenyl)-3,10,11,12-tetramethoxy-6a,12b-dihydro-6H-isochromeno[3,4-c]chromen-8-one
CID 14463108
(2S,3S)-3-(3,4-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-2,3-dihydroinden-1-one
CID 71028102

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one (CID 118983376) is (2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one is COc1cc(OC)c2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@H](c1c(OC)cc(OC)cc1OC)C2=O.
What is the InChIKey of (2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one?
The InChIKey is VZNAXNBZQSFKAO-IXCJQBJRSA-N. The full InChI is InChI=1S/C28H30O9/c1-30-16-11-20(34-5)24(21(12-16)35-6)26-27(29)25-22(36-7)13-17(31-2)14-23(25)37-28(26)15-8-9-18(32-3)19(10-15)33-4/h8-14,26,28H,1-7H3/t26-,28-/m1/s1.
What are the key properties of (2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one?
(2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 510.54 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 118983376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).