[3,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate

C29H32O15 — CID 72769336

IUPAC[3,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate
SMILESCC(=O)OC1C(O)C(C)OC(OCC2OC(Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)C(O)C(O)C2O)C1O
InChIInChI=1S/C29H32O15/c1-11-22(34)27(41-12(2)30)26(38)28(40-11)39-10-20-23(35)24(36)25(37)29(44-20)42-15-7-16(32)21-17(33)9-18(43-19(21)8-15)13-3-5-14(31)6-4-13/h3-9,11,20,22-29,31-32,34-38H,10H2,1-2H3
InChIKeyWXBYVUCALCQKLS-UHFFFAOYSA-N
MW620.56 g/mol
LogP-0.53
Rot. Bonds7

About [3,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate

[3,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate (PubChem CID 72769336) has the molecular formula C29H32O15 and a molecular weight of 620.56 g/mol. Its IUPAC name is [3,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate.

Molecular Properties

Compound Name[3,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate
PubChem CID72769336
Molecular FormulaC29H32O15
Molecular Weight620.56 g/mol
Exact Mass620.17
IUPAC Name[3,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate
SMILESCC(=O)OC1C(O)C(C)OC(OCC2OC(Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)C(O)C(O)C2O)C1O
InChIInChI=1S/C29H32O15/c1-11-22(34)27(41-12(2)30)26(38)28(40-11)39-10-20-23(35)24(36)25(37)29(44-20)42-15-7-16(32)21-17(33)9-18(43-19(21)8-15)13-3-5-14(31)6-4-13/h3-9,11,20,22-29,31-32,34-38H,10H2,1-2H3
InChIKeyWXBYVUCALCQKLS-UHFFFAOYSA-N
XLogP-0.53
TPSA235.04 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.56
LogP ≤ 5-0.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze [3,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]chromen-4-one
CID 163011040
5-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyphenyl]chromen-4-one
CID 14308521
5-hydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
CID 74977520
[(2R,3R,4S,5S,6S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyloxan-4-yl] acetate
CID 163045768
[4-[6-[(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 74977559
[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4R,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 163104958
2-[4-[6-[[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
CID 162859648
[4-acetyloxy-5-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 74977525
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 59741479
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162919143
[6-[4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 74977558
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one;palladium
CID 131737182

Frequently Asked Questions

What is the IUPAC name of [3,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate?
The IUPAC name of [3,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate (CID 72769336) is [3,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate.
What is the SMILES notation for [3,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate?
The canonical SMILES for [3,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate is CC(=O)OC1C(O)C(C)OC(OCC2OC(Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)C(O)C(O)C2O)C1O.
What is the InChIKey of [3,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate?
The InChIKey is WXBYVUCALCQKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O15/c1-11-22(34)27(41-12(2)30)26(38)28(40-11)39-10-20-23(35)24(36)25(37)29(44-20)42-15-7-16(32)21-17(33)9-18(43-19(21)8-15)13-3-5-14(31)6-4-13/h3-9,11,20,22-29,31-32,34-38H,10H2,1-2H3.
What are the key properties of [3,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate?
[3,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate has a molecular weight of 620.56 g/mol, XLogP of -0.53, 7 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate is sourced from PubChem (CID 72769336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).