3-[(4R,5R,6S)-3-[(3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

C33H40O22 — CID 11542357

About 3-[(4R,5R,6S)-3-[(3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

3-[(4R,5R,6S)-3-[(3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one (PubChem CID 11542357) has the molecular formula C33H40O22 and a molecular weight of 788.66 g/mol. Its IUPAC name is 3-[(4R,5R,6S)-3-[(3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one.

Molecular Properties

• Compound Name: 3-[(4R,5R,6S)-3-[(3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
• PubChem CID: 11542357
• Molecular Formula: C33H40O22
• Molecular Weight: 788.66 g/mol
• Exact Mass: 788.20
• IUPAC Name: 3-[(4R,5R,6S)-3-[(3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
• SMILES: C[C@@H]1OC(Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(OC2O[C@H](CO)[C@H](OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C33H40O22/c1-8-18(40)23(45)30(55-32-26(48)24(46)28(16(7-35)52-32)53-31-25(47)22(44)20(42)15(6-34)51-31)33(49-8)54-29-21(43)17-11(37)4-10(36)5-14(17)50-27(29)9-2-12(38)19(41)13(39)3-9/h2-5,8,15-16,18,20,22-26,28,30-42,44-48H,6-7H2,1H3/t8-,15+,16+,18-,20-,22-,23+,24+,25+,26+,28-,30?,31?,32?,33?/m0/s1
• InChIKey: MLBJEOJBDYLLPP-PFYABJNMSA-N
• XLogP: -4.16
• TPSA: 368.81 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.66
LogP ≤ 5	-4.16
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,5R,6S)-3-[(3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one?

The IUPAC name of 3-[(4R,5R,6S)-3-[(3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one (CID 11542357) is 3-[(4R,5R,6S)-3-[(3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one.

What is the SMILES notation for 3-[(4R,5R,6S)-3-[(3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one?

The canonical SMILES for 3-[(4R,5R,6S)-3-[(3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one is C[C@@H]1OC(Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(OC2O[C@H](CO)[C@H](OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.

What is the InChIKey of 3-[(4R,5R,6S)-3-[(3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one?

The InChIKey is MLBJEOJBDYLLPP-PFYABJNMSA-N. The full InChI is InChI=1S/C33H40O22/c1-8-18(40)23(45)30(55-32-26(48)24(46)28(16(7-35)52-32)53-31-25(47)22(44)20(42)15(6-34)51-31)33(49-8)54-29-21(43)17-11(37)4-10(36)5-14(17)50-27(29)9-2-12(38)19(41)13(39)3-9/h2-5,8,15-16,18,20,22-26,28,30-42,44-48H,6-7H2,1H3/t8-,15+,16+,18-,20-,22-,23+,24+,25+,26+,28-,30?,31?,32?,33?/m0/s1.

What are the key properties of 3-[(4R,5R,6S)-3-[(3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one?

3-[(4R,5R,6S)-3-[(3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one has a molecular weight of 788.66 g/mol, XLogP of -4.16, 9 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,5R,6S)-3-[(3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one is sourced from PubChem (CID 11542357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).