2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxan-2-yl]oxychromen-4-one

C27H30O16 — CID 163031781

IUPAC2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxan-2-yl]oxychromen-4-one
SMILESCOc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O[C@]3([C@H]4OC[C@@H](O)[C@@H](O)[C@H]4O)O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(=O)c12
InChIInChI=1S/C27H30O16/c1-39-14-5-10(29)6-15-17(14)20(35)24(23(41-15)9-2-3-11(30)12(31)4-9)43-27(26-22(37)18(33)13(32)8-40-26)25(38)21(36)19(34)16(7-28)42-27/h2-6,13,16,18-19,21-22,25-26,28-34,36-38H,7-8H2,1H3/t13-,16+,18-,19+,21+,22-,25+,26+,27-/m1/s1
InChIKeyLTLQYVZAPPZURC-NRLPCUQSSA-N
MW610.52 g/mol
LogP-2.38
Rot. Bonds6

About 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxan-2-yl]oxychromen-4-one

2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxan-2-yl]oxychromen-4-one (PubChem CID 163031781) has the molecular formula C27H30O16 and a molecular weight of 610.52 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxan-2-yl]oxychromen-4-one
PubChem CID163031781
Molecular FormulaC27H30O16
Molecular Weight610.52 g/mol
Exact Mass610.15
IUPAC Name2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxan-2-yl]oxychromen-4-one
SMILESCOc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O[C@]3([C@H]4OC[C@@H](O)[C@@H](O)[C@H]4O)O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(=O)c12
InChIInChI=1S/C27H30O16/c1-39-14-5-10(29)6-15-17(14)20(35)24(23(41-15)9-2-3-11(30)12(31)4-9)43-27(26-22(37)18(33)13(32)8-40-26)25(38)21(36)19(34)16(7-28)42-27/h2-6,13,16,18-19,21-22,25-26,28-34,36-38H,7-8H2,1H3/t13-,16+,18-,19+,21+,22-,25+,26+,27-/m1/s1
InChIKeyLTLQYVZAPPZURC-NRLPCUQSSA-N
XLogP-2.38
TPSA269.43 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.52
LogP ≤ 5-2.38
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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

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Related Compounds

5,7-dihydroxy-2-(4-methoxyphenyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxychromen-4-one
CID 162936738
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163026779
2-(3,4-dihydroxyphenyl)-3,5-dimethoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 74978421
2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-bis[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
CID 22524457
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5R,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 102154362
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
CID 162969133
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 5321320
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-methyl-2-[3,4,5-trihydroxy-6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]oxan-2-yl]oxychromen-4-one
CID 162879365
3-[3,4-dihydroxy-5-[4-hydroxy-5-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 74978201
3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 162908272
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162887572
2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 118970566

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxan-2-yl]oxychromen-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxan-2-yl]oxychromen-4-one (CID 163031781) is 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxan-2-yl]oxychromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxan-2-yl]oxychromen-4-one is COc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O[C@]3([C@H]4OC[C@@H](O)[C@@H](O)[C@H]4O)O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(=O)c12.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxan-2-yl]oxychromen-4-one?
The InChIKey is LTLQYVZAPPZURC-NRLPCUQSSA-N. The full InChI is InChI=1S/C27H30O16/c1-39-14-5-10(29)6-15-17(14)20(35)24(23(41-15)9-2-3-11(30)12(31)4-9)43-27(26-22(37)18(33)13(32)8-40-26)25(38)21(36)19(34)16(7-28)42-27/h2-6,13,16,18-19,21-22,25-26,28-34,36-38H,7-8H2,1H3/t13-,16+,18-,19+,21+,22-,25+,26+,27-/m1/s1.
What are the key properties of 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxan-2-yl]oxychromen-4-one?
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxan-2-yl]oxychromen-4-one has a molecular weight of 610.52 g/mol, XLogP of -2.38, 6 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 163031781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).