[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

C30H34O18 — CID 74958784

IUPAC[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
SMILESCOc1cc(-c2oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(COC(C)=O)C(O)C(O)C2O)ccc1O
InChIInChI=1S/C30H34O18/c1-10(32)43-9-18-21(36)24(39)26(41)30(47-18)48-28-22(37)19-14(34)6-12(44-29-25(40)23(38)20(35)17(8-31)46-29)7-16(19)45-27(28)11-3-4-13(33)15(5-11)42-2/h3-7,17-18,20-21,23-26,29-31,33-36,38-41H,8-9H2,1-2H3
InChIKeyLGHBWWBZRDTUTF-UHFFFAOYSA-N
MW682.58 g/mol
LogP-2.19
Rot. Bonds9

About [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

[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 (PubChem CID 74958784) has the molecular formula C30H34O18 and a molecular weight of 682.58 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID74958784
Molecular FormulaC30H34O18
Molecular Weight682.58 g/mol
Exact Mass682.17
IUPAC Name[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
SMILESCOc1cc(-c2oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(COC(C)=O)C(O)C(O)C2O)ccc1O
InChIInChI=1S/C30H34O18/c1-10(32)43-9-18-21(36)24(39)26(41)30(47-18)48-28-22(37)19-14(34)6-12(44-29-25(40)23(38)20(35)17(8-31)46-29)7-16(19)45-27(28)11-3-4-13(33)15(5-11)42-2/h3-7,17-18,20-21,23-26,29-31,33-36,38-41H,8-9H2,1-2H3
InChIKeyLGHBWWBZRDTUTF-UHFFFAOYSA-N
XLogP-2.19
TPSA284.73 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.58
LogP ≤ 5-2.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Analyze [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 with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methyl acetate
CID 162933347
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 13344657
3-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 163002919
2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163105437
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 13245586
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 42433478
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51402809
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 162962856
[6-[4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 162962855
[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 162853163
[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
5-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
CID 74978176

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc(-c2oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(COC(C)=O)C(O)C(O)C2O)ccc1O.
What is the InChIKey of [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?
The InChIKey is LGHBWWBZRDTUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O18/c1-10(32)43-9-18-21(36)24(39)26(41)30(47-18)48-28-22(37)19-14(34)6-12(44-29-25(40)23(38)20(35)17(8-31)46-29)7-16(19)45-27(28)11-3-4-13(33)15(5-11)42-2/h3-7,17-18,20-21,23-26,29-31,33-36,38-41H,8-9H2,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 682.58 g/mol, XLogP of -2.19, 9 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 74958784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).