7-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-2-(3-hydroxy-4-methylphenyl)chromen-4-one

C27H30O13 — CID 143010035

IUPAC7-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-2-(3-hydroxy-4-methylphenyl)chromen-4-one
SMILESCc1ccc(-c2cc(=O)c3c(O)c(O)c(O[C@@H]4OC[C@@H](O)C(O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](C)[C@H]4O)cc3o2)cc1O
InChIInChI=1S/C27H30O13/c1-10-3-4-12(5-13(10)28)17-6-14(29)20-18(38-17)7-19(23(34)24(20)35)39-27-25(22(33)16(31)9-37-27)40-26-21(32)11(2)15(30)8-36-26/h3-7,11,15-16,21-22,25-28,30-35H,8-9H2,1-2H3/t11-,15+,16+,21+,22?,25+,26-,27-/m0/s1
InChIKeyADMFLKGWRPXCGT-OEGALQAESA-N
MW562.52 g/mol
LogP0.44
Rot. Bonds5

About 7-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-2-(3-hydroxy-4-methylphenyl)chromen-4-one

7-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-2-(3-hydroxy-4-methylphenyl)chromen-4-one (PubChem CID 143010035) has the molecular formula C27H30O13 and a molecular weight of 562.52 g/mol. Its IUPAC name is 7-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-2-(3-hydroxy-4-methylphenyl)chromen-4-one.

Molecular Properties

Compound Name7-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-2-(3-hydroxy-4-methylphenyl)chromen-4-one
PubChem CID143010035
Molecular FormulaC27H30O13
Molecular Weight562.52 g/mol
Exact Mass562.17
IUPAC Name7-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-2-(3-hydroxy-4-methylphenyl)chromen-4-one
SMILESCc1ccc(-c2cc(=O)c3c(O)c(O)c(O[C@@H]4OC[C@@H](O)C(O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](C)[C@H]4O)cc3o2)cc1O
InChIInChI=1S/C27H30O13/c1-10-3-4-12(5-13(10)28)17-6-14(29)20-18(38-17)7-19(23(34)24(20)35)39-27-25(22(33)16(31)9-37-27)40-26-21(32)11(2)15(30)8-36-26/h3-7,11,15-16,21-22,25-28,30-35H,8-9H2,1-2H3/t11-,15+,16+,21+,22?,25+,26-,27-/m0/s1
InChIKeyADMFLKGWRPXCGT-OEGALQAESA-N
XLogP0.44
TPSA208.74 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500562.52
LogP ≤ 50.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 7-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-2-(3-hydroxy-4-methylphenyl)chromen-4-one with MolForge

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Related Compounds

2-(3,4-dihydroxyphenyl)-7-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxychromen-4-one
CID 59991321
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-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 101113791
5,6,7-trihydroxy-2-[4-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one
CID 162900879
7-[(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]oxy-2-(3,4-dihydroxyphenyl)-5,6-dihydroxychromen-4-one
CID 162975042
7-[(2S,3S,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]oxy-2-(3,4-dihydroxyphenyl)-5,6-dihydroxychromen-4-one
CID 162975041
5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one
CID 162973817
2-[3,4-dihydroxy-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
CID 162981007
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
CID 74977846
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 11968946
6-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 102076717
[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 162890564
7-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 101429691

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-2-(3-hydroxy-4-methylphenyl)chromen-4-one?
The IUPAC name of 7-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-2-(3-hydroxy-4-methylphenyl)chromen-4-one (CID 143010035) is 7-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-2-(3-hydroxy-4-methylphenyl)chromen-4-one.
What is the SMILES notation for 7-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-2-(3-hydroxy-4-methylphenyl)chromen-4-one?
The canonical SMILES for 7-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-2-(3-hydroxy-4-methylphenyl)chromen-4-one is Cc1ccc(-c2cc(=O)c3c(O)c(O)c(O[C@@H]4OC[C@@H](O)C(O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](C)[C@H]4O)cc3o2)cc1O.
What is the InChIKey of 7-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-2-(3-hydroxy-4-methylphenyl)chromen-4-one?
The InChIKey is ADMFLKGWRPXCGT-OEGALQAESA-N. The full InChI is InChI=1S/C27H30O13/c1-10-3-4-12(5-13(10)28)17-6-14(29)20-18(38-17)7-19(23(34)24(20)35)39-27-25(22(33)16(31)9-37-27)40-26-21(32)11(2)15(30)8-36-26/h3-7,11,15-16,21-22,25-28,30-35H,8-9H2,1-2H3/t11-,15+,16+,21+,22?,25+,26-,27-/m0/s1.
What are the key properties of 7-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-2-(3-hydroxy-4-methylphenyl)chromen-4-one?
7-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-2-(3-hydroxy-4-methylphenyl)chromen-4-one has a molecular weight of 562.52 g/mol, XLogP of 0.44, 5 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dihydroxy-2-(3-hydroxy-4-methylphenyl)chromen-4-one is sourced from PubChem (CID 143010035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).