6-[5-hydroxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one

C27H32O10 — CID 635518

IUPAC6-[5-hydroxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
SMILESCOCC1OC(c2c(OC)cc3oc(-c4ccc(OC)cc4)cc(=O)c3c2OC)C(OC)C(OC)C1O
InChIInChI=1S/C27H32O10/c1-30-13-20-23(29)26(34-5)27(35-6)25(37-20)22-18(32-3)12-19-21(24(22)33-4)16(28)11-17(36-19)14-7-9-15(31-2)10-8-14/h7-12,20,23,25-27,29H,13H2,1-6H3
InChIKeyUAUJAEYXHLFUQQ-UHFFFAOYSA-N
MW516.54 g/mol
LogP2.96
Rot. Bonds9

About 6-[5-hydroxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one

6-[5-hydroxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one (PubChem CID 635518) has the molecular formula C27H32O10 and a molecular weight of 516.54 g/mol. Its IUPAC name is 6-[5-hydroxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name6-[5-hydroxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
PubChem CID635518
Molecular FormulaC27H32O10
Molecular Weight516.54 g/mol
Exact Mass516.20
IUPAC Name6-[5-hydroxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
SMILESCOCC1OC(c2c(OC)cc3oc(-c4ccc(OC)cc4)cc(=O)c3c2OC)C(OC)C(OC)C1O
InChIInChI=1S/C27H32O10/c1-30-13-20-23(29)26(34-5)27(35-6)25(37-20)22-18(32-3)12-19-21(24(22)33-4)16(28)11-17(36-19)14-7-9-15(31-2)10-8-14/h7-12,20,23,25-27,29H,13H2,1-6H3
InChIKeyUAUJAEYXHLFUQQ-UHFFFAOYSA-N
XLogP2.96
TPSA115.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.54
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 163043508
5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 163043507
6-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
CID 162846239
[(2S,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate
CID 163044628
5-hydroxy-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 5317357
[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate
CID 132502910
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 172885210
5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 163024871
5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 138107405
6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 162910204
[3,4,5-trihydroxy-6-[5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)-3-methoxyoxan-4-yl]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 163023553
(2S,3S,4R,5R,6S)-N-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide
CID 150669105

Frequently Asked Questions

What is the IUPAC name of 6-[5-hydroxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one?
The IUPAC name of 6-[5-hydroxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one (CID 635518) is 6-[5-hydroxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one.
What is the SMILES notation for 6-[5-hydroxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one?
The canonical SMILES for 6-[5-hydroxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one is COCC1OC(c2c(OC)cc3oc(-c4ccc(OC)cc4)cc(=O)c3c2OC)C(OC)C(OC)C1O.
What is the InChIKey of 6-[5-hydroxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one?
The InChIKey is UAUJAEYXHLFUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O10/c1-30-13-20-23(29)26(34-5)27(35-6)25(37-20)22-18(32-3)12-19-21(24(22)33-4)16(28)11-17(36-19)14-7-9-15(31-2)10-8-14/h7-12,20,23,25-27,29H,13H2,1-6H3.
What are the key properties of 6-[5-hydroxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one?
6-[5-hydroxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one has a molecular weight of 516.54 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-hydroxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one is sourced from PubChem (CID 635518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).