3,5-dihydroxy-2-(4-methoxy-3-methylphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

C28H32O15 — CID 162893431

IUPAC3,5-dihydroxy-2-(4-methoxy-3-methylphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILESCOc1ccc(-c2oc3cc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O)cc1C
InChIInChI=1S/C28H32O15/c1-10-5-11(3-4-15(10)38-2)26-23(35)21(33)18-13(29)6-12(7-16(18)42-26)41-28-25(37)22(34)20(32)17(43-28)9-40-27-24(36)19(31)14(30)8-39-27/h3-7,14,17,19-20,22,24-25,27-32,34-37H,8-9H2,1-2H3/t14-,17-,19+,20-,22+,24-,25-,27+,28-/m1/s1
InChIKeyCNAZYAZUYWLJFS-HNESHSMFSA-N
MW608.55 g/mol
LogP-1.17
Rot. Bonds7

About 3,5-dihydroxy-2-(4-methoxy-3-methylphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

3,5-dihydroxy-2-(4-methoxy-3-methylphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (PubChem CID 162893431) has the molecular formula C28H32O15 and a molecular weight of 608.55 g/mol. Its IUPAC name is 3,5-dihydroxy-2-(4-methoxy-3-methylphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name3,5-dihydroxy-2-(4-methoxy-3-methylphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
PubChem CID162893431
Molecular FormulaC28H32O15
Molecular Weight608.55 g/mol
Exact Mass608.17
IUPAC Name3,5-dihydroxy-2-(4-methoxy-3-methylphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILESCOc1ccc(-c2oc3cc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O)cc1C
InChIInChI=1S/C28H32O15/c1-10-5-11(3-4-15(10)38-2)26-23(35)21(33)18-13(29)6-12(7-16(18)42-26)41-28-25(37)22(34)20(32)17(43-28)9-40-27-24(36)19(31)14(30)8-39-27/h3-7,14,17,19-20,22,24-25,27-32,34-37H,8-9H2,1-2H3/t14-,17-,19+,20-,22+,24-,25-,27+,28-/m1/s1
InChIKeyCNAZYAZUYWLJFS-HNESHSMFSA-N
XLogP-1.17
TPSA238.20 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.55
LogP ≤ 5-1.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze 3,5-dihydroxy-2-(4-methoxy-3-methylphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one with MolForge

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Launch Full Analysis

Related Compounds

8-hydroxy-1,6-dimethoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one
CID 162948125
5-hydroxy-2-methyl-7-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162874161
3,5-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162926946
3,5-dihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 73157268
2-(3,4-dihydroxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
CID 74977769
2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 102108508
3,5,7-trihydroxy-2-[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 72551449
3,5,7-trihydroxy-2-[3-hydroxy-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 131676036
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 44584495
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 98769514
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 45359554
3-[6-[[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 74978251

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-2-(4-methoxy-3-methylphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?
The IUPAC name of 3,5-dihydroxy-2-(4-methoxy-3-methylphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (CID 162893431) is 3,5-dihydroxy-2-(4-methoxy-3-methylphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 3,5-dihydroxy-2-(4-methoxy-3-methylphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?
The canonical SMILES for 3,5-dihydroxy-2-(4-methoxy-3-methylphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one is COc1ccc(-c2oc3cc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O)cc1C.
What is the InChIKey of 3,5-dihydroxy-2-(4-methoxy-3-methylphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?
The InChIKey is CNAZYAZUYWLJFS-HNESHSMFSA-N. The full InChI is InChI=1S/C28H32O15/c1-10-5-11(3-4-15(10)38-2)26-23(35)21(33)18-13(29)6-12(7-16(18)42-26)41-28-25(37)22(34)20(32)17(43-28)9-40-27-24(36)19(31)14(30)8-39-27/h3-7,14,17,19-20,22,24-25,27-32,34-37H,8-9H2,1-2H3/t14-,17-,19+,20-,22+,24-,25-,27+,28-/m1/s1.
What are the key properties of 3,5-dihydroxy-2-(4-methoxy-3-methylphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?
3,5-dihydroxy-2-(4-methoxy-3-methylphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one has a molecular weight of 608.55 g/mol, XLogP of -1.17, 7 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-2-(4-methoxy-3-methylphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 162893431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).