7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

C23H24O12 — CID 166738228

IUPAC7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESCOc1cc(-c2cc(=O)c3c(OC4OC(CO)[C@@H](O)C(O)[C@H]4O)cc(O)cc3o2)cc(OC)c1O
InChIInChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)12-7-11(26)18-13(33-12)5-10(25)6-14(18)34-23-22(30)21(29)20(28)17(8-24)35-23/h3-7,17,20-25,27-30H,8H2,1-2H3/t17?,20-,21?,22-,23?/m1/s1
InChIKeyFLSOTPIEFVBPBU-KGYMROFYSA-N
MW492.43 g/mol
LogP0.07
Rot. Bonds6

About 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 166738228) has the molecular formula C23H24O12 and a molecular weight of 492.43 g/mol. Its IUPAC name is 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID166738228
Molecular FormulaC23H24O12
Molecular Weight492.43 g/mol
Exact Mass492.13
IUPAC Name7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESCOc1cc(-c2cc(=O)c3c(OC4OC(CO)[C@@H](O)C(O)[C@H]4O)cc(O)cc3o2)cc(OC)c1O
InChIInChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)12-7-11(26)18-13(33-12)5-10(25)6-14(18)34-23-22(30)21(29)20(28)17(8-24)35-23/h3-7,17,20-25,27-30H,8H2,1-2H3/t17?,20-,21?,22-,23?/m1/s1
InChIKeyFLSOTPIEFVBPBU-KGYMROFYSA-N
XLogP0.07
TPSA188.51 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500492.43
LogP ≤ 50.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
CID 74977752
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-5-yl]oxyoxane-2-carboxylic acid
CID 54133201
5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 102402475
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163014046
5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 163047085
2-(3,4-dimethoxyphenyl)-7-methoxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163033217
7-hydroxy-2-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 14524526
2-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]-5,7-dihydroxychromen-4-one
CID 163044488
7-methoxy-2-(4-methoxyphenyl)-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 71307300
7-methoxy-2-(4-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 86333775
5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163071878
2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 118710991

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The IUPAC name of 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 166738228) is 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The canonical SMILES for 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is COc1cc(-c2cc(=O)c3c(OC4OC(CO)[C@@H](O)C(O)[C@H]4O)cc(O)cc3o2)cc(OC)c1O.
What is the InChIKey of 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The InChIKey is FLSOTPIEFVBPBU-KGYMROFYSA-N. The full InChI is InChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)12-7-11(26)18-13(33-12)5-10(25)6-14(18)34-23-22(30)21(29)20(28)17(8-24)35-23/h3-7,17,20-25,27-30H,8H2,1-2H3/t17?,20-,21?,22-,23?/m1/s1.
What are the key properties of 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 492.43 g/mol, XLogP of 0.07, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 166738228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).