5-hydroxy-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one

C28H34O16 — CID 163023978

IUPAC5-hydroxy-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
SMILESCOc1c(OC2OC(CO)C(O)C(O)C2O)cc2c(c1O)C(=O)C(c1ccc(OC3OC(CO)C(O)C(O)C3O)cc1)CO2
InChIInChI=1S/C28H34O16/c1-39-26-14(42-28-25(38)23(36)20(33)16(8-30)44-28)6-13-17(21(26)34)18(31)12(9-40-13)10-2-4-11(5-3-10)41-27-24(37)22(35)19(32)15(7-29)43-27/h2-6,12,15-16,19-20,22-25,27-30,32-38H,7-9H2,1H3
InChIKeyWUSHCTVAZIRLSI-UHFFFAOYSA-N
MW626.56 g/mol
LogP-2.88
Rot. Bonds8

About 5-hydroxy-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one

5-hydroxy-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one (PubChem CID 163023978) has the molecular formula C28H34O16 and a molecular weight of 626.56 g/mol. Its IUPAC name is 5-hydroxy-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name5-hydroxy-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
PubChem CID163023978
Molecular FormulaC28H34O16
Molecular Weight626.56 g/mol
Exact Mass626.18
IUPAC Name5-hydroxy-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
SMILESCOc1c(OC2OC(CO)C(O)C(O)C2O)cc2c(c1O)C(=O)C(c1ccc(OC3OC(CO)C(O)C(O)C3O)cc1)CO2
InChIInChI=1S/C28H34O16/c1-39-26-14(42-28-25(38)23(36)20(33)16(8-30)44-28)6-13-17(21(26)34)18(31)12(9-40-13)10-2-4-11(5-3-10)41-27-24(37)22(35)19(32)15(7-29)43-27/h2-6,12,15-16,19-20,22-25,27-30,32-38H,7-9H2,1H3
InChIKeyWUSHCTVAZIRLSI-UHFFFAOYSA-N
XLogP-2.88
TPSA254.52 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.56
LogP ≤ 5-2.88
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

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Related Compounds

5-hydroxy-6,7-dimethoxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
CID 85135921
(2R,3R,4S,5S,6R)-2-[4-[(3S,3aS,6R,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162833092
(2R,3S)-3-hydroxy-7-methoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
CID 163033745
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
5-hydroxy-6,7-dimethoxy-2-[4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 154962907
3-(6-methyl-1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 15986964
(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162829940
5-hydroxy-6,7-dimethoxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 163004931
5-hydroxy-6,7-dimethoxy-3-[4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 163004933
3-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162997489
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one?
The IUPAC name of 5-hydroxy-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one (CID 163023978) is 5-hydroxy-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 5-hydroxy-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 5-hydroxy-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one is COc1c(OC2OC(CO)C(O)C(O)C2O)cc2c(c1O)C(=O)C(c1ccc(OC3OC(CO)C(O)C(O)C3O)cc1)CO2.
What is the InChIKey of 5-hydroxy-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one?
The InChIKey is WUSHCTVAZIRLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O16/c1-39-26-14(42-28-25(38)23(36)20(33)16(8-30)44-28)6-13-17(21(26)34)18(31)12(9-40-13)10-2-4-11(5-3-10)41-27-24(37)22(35)19(32)15(7-29)43-27/h2-6,12,15-16,19-20,22-25,27-30,32-38H,7-9H2,1H3.
What are the key properties of 5-hydroxy-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one?
5-hydroxy-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one has a molecular weight of 626.56 g/mol, XLogP of -2.88, 8 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163023978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).