6-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one

C27H30O14 — CID 163103372

IUPAC6-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3c(O)c([C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@@H](O)[C@H]5O)[C@H]4O)c(O)cc3o2)cc1
InChIInChI=1S/C27H30O14/c1-37-11-4-2-10(3-5-11)15-6-12(29)18-16(39-15)7-13(30)19(22(18)34)25-24(36)26(21(33)17(8-28)40-25)41-27-23(35)20(32)14(31)9-38-27/h2-7,14,17,20-21,23-28,30-36H,8-9H2,1H3/t14-,17+,20-,21-,23-,24+,25+,26+,27+/m1/s1
InChIKeyAKSCHGHGSDJKKV-ZBLIRCTPSA-N
MW578.52 g/mol
LogP-1.14
Rot. Bonds6

About 6-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one

6-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one (PubChem CID 163103372) has the molecular formula C27H30O14 and a molecular weight of 578.52 g/mol. Its IUPAC name is 6-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name6-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
PubChem CID163103372
Molecular FormulaC27H30O14
Molecular Weight578.52 g/mol
Exact Mass578.16
IUPAC Name6-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3c(O)c([C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@@H](O)[C@H]5O)[C@H]4O)c(O)cc3o2)cc1
InChIInChI=1S/C27H30O14/c1-37-11-4-2-10(3-5-11)15-6-12(29)18-16(39-15)7-13(30)19(22(18)34)25-24(36)26(21(33)17(8-28)40-25)41-27-23(35)20(32)14(31)9-38-27/h2-7,14,17,20-21,23-28,30-36H,8-9H2,1H3/t14-,17+,20-,21-,23-,24+,25+,26+,27+/m1/s1
InChIKeyAKSCHGHGSDJKKV-ZBLIRCTPSA-N
XLogP-1.14
TPSA228.97 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.52
LogP ≤ 5-1.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze 6-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one with MolForge

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Related Compounds

6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 163001136
6-[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
CID 162846239
5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 163043508
5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 163043507
6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 162942272
6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 154831638
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,5,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]chromen-4-one
CID 162801595
5,7-dihydroxy-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one
CID 163003711
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 162899898
6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 155371190
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxolan-2-yl]chromen-4-one
CID 24862012
6-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 74977563

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one?
The IUPAC name of 6-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one (CID 163103372) is 6-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one.
What is the SMILES notation for 6-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one?
The canonical SMILES for 6-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one is COc1ccc(-c2cc(=O)c3c(O)c([C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@@H](O)[C@H]5O)[C@H]4O)c(O)cc3o2)cc1.
What is the InChIKey of 6-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one?
The InChIKey is AKSCHGHGSDJKKV-ZBLIRCTPSA-N. The full InChI is InChI=1S/C27H30O14/c1-37-11-4-2-10(3-5-11)15-6-12(29)18-16(39-15)7-13(30)19(22(18)34)25-24(36)26(21(33)17(8-28)40-25)41-27-23(35)20(32)14(31)9-38-27/h2-7,14,17,20-21,23-28,30-36H,8-9H2,1H3/t14-,17+,20-,21-,23-,24+,25+,26+,27+/m1/s1.
What are the key properties of 6-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one?
6-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one has a molecular weight of 578.52 g/mol, XLogP of -1.14, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one is sourced from PubChem (CID 163103372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).