[6-[3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

C30H34O17 — CID 85270550

IUPAC[6-[3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCOc1cc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(OC5OC(COC(C)=O)C(O)C(O)C5O)C4O)cc3o2)ccc1O
InChIInChI=1S/C30H34O17/c1-11(32)42-10-21-23(36)25(38)26(39)29(46-21)47-28-24(37)20(9-31)45-30(27(28)40)43-13-6-15(34)22-16(35)8-17(44-19(22)7-13)12-3-4-14(33)18(5-12)41-2/h3-8,20-21,23-31,33-34,36-40H,9-10H2,1-2H3
InChIKeyHCSFRIPITXJUIJ-UHFFFAOYSA-N
MW666.59 g/mol
LogP-1.55
Rot. Bonds9

About [6-[3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

[6-[3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 85270550) has the molecular formula C30H34O17 and a molecular weight of 666.59 g/mol. Its IUPAC name is [6-[3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[6-[3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID85270550
Molecular FormulaC30H34O17
Molecular Weight666.59 g/mol
Exact Mass666.18
IUPAC Name[6-[3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCOc1cc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(OC5OC(COC(C)=O)C(O)C(O)C5O)C4O)cc3o2)ccc1O
InChIInChI=1S/C30H34O17/c1-11(32)42-10-21-23(36)25(38)26(39)29(46-21)47-28-24(37)20(9-31)45-30(27(28)40)43-13-6-15(34)22-16(35)8-17(44-19(22)7-13)12-3-4-14(33)18(5-12)41-2/h3-8,20-21,23-31,33-34,36-40H,9-10H2,1-2H3
InChIKeyHCSFRIPITXJUIJ-UHFFFAOYSA-N
XLogP-1.55
TPSA264.50 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.59
LogP ≤ 5-1.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Analyze [6-[3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

[6-[2-[2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 74977680
7-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 162932274
7-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 102153793
[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 102157738
[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methyl acetate
CID 74958784
7-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 163045216
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]oxan-2-yl]oxychromen-4-one
CID 162818462
[6-[2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162842319
[(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163188022
[(2R,3R,4S,5S,6S)-6-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162988985
[(2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-2-[(2R,3S,4R,5S,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162988986
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 [6-[3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [6-[3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 85270550) is [6-[3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [6-[3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [6-[3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate is COc1cc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(OC5OC(COC(C)=O)C(O)C(O)C5O)C4O)cc3o2)ccc1O.
What is the InChIKey of [6-[3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The InChIKey is HCSFRIPITXJUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O17/c1-11(32)42-10-21-23(36)25(38)26(39)29(46-21)47-28-24(37)20(9-31)45-30(27(28)40)43-13-6-15(34)22-16(35)8-17(44-19(22)7-13)12-3-4-14(33)18(5-12)41-2/h3-8,20-21,23-31,33-34,36-40H,9-10H2,1-2H3.
What are the key properties of [6-[3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
[6-[3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 666.59 g/mol, XLogP of -1.55, 9 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 85270550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).