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

C24H26O11 — CID 162997168

IUPAC2-(3,4-dimethoxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3c(OC)cc(OC4OC(CO)C(O)C(O)C4O)cc3o2)cc1OC
InChIInChI=1S/C24H26O11/c1-30-14-5-4-11(6-16(14)31-2)15-9-13(26)20-17(32-3)7-12(8-18(20)34-15)33-24-23(29)22(28)21(27)19(10-25)35-24/h4-9,19,21-25,27-29H,10H2,1-3H3
InChIKeyKKOOVKOFEHNTCB-UHFFFAOYSA-N
MW490.46 g/mol
LogP0.66
Rot. Bonds7

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

2-(3,4-dimethoxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 162997168) has the molecular formula C24H26O11 and a molecular weight of 490.46 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID162997168
Molecular FormulaC24H26O11
Molecular Weight490.46 g/mol
Exact Mass490.15
IUPAC Name2-(3,4-dimethoxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3c(OC)cc(OC4OC(CO)C(O)C(O)C4O)cc3o2)cc1OC
InChIInChI=1S/C24H26O11/c1-30-14-5-4-11(6-16(14)31-2)15-9-13(26)20-17(32-3)7-12(8-18(20)34-15)33-24-23(29)22(28)21(27)19(10-25)35-24/h4-9,19,21-25,27-29H,10H2,1-3H3
InChIKeyKKOOVKOFEHNTCB-UHFFFAOYSA-N
XLogP0.66
TPSA157.28 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.46
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

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
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
2-(3,4-dihydroxyphenyl)-5-methoxy-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163035434
5,7-dimethoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 162954034
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
3,5-dimethoxy-2-[3-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 118970592
7-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
CID 102145048
7-[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
CID 162899653
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)-5,7-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 14234930
5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163071878

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 162997168) is 2-(3,4-dimethoxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is COc1ccc(-c2cc(=O)c3c(OC)cc(OC4OC(CO)C(O)C(O)C4O)cc3o2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The InChIKey is KKOOVKOFEHNTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O11/c1-30-14-5-4-11(6-16(14)31-2)15-9-13(26)20-17(32-3)7-12(8-18(20)34-15)33-24-23(29)22(28)21(27)19(10-25)35-24/h4-9,19,21-25,27-29H,10H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
2-(3,4-dimethoxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 490.46 g/mol, XLogP of 0.66, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 162997168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).