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

C34H42O20 — CID 159973545

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

3-[(2S,4R,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methylphenyl)chromen-4-one (PubChem CID 159973545) has the molecular formula C34H42O20 and a molecular weight of 770.69 g/mol. Its IUPAC name is 3-[(2S,4R,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methylphenyl)chromen-4-one.

Molecular Properties

• Compound Name: 3-[(2S,4R,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methylphenyl)chromen-4-one
• PubChem CID: 159973545
• Molecular Formula: C34H42O20
• Molecular Weight: 770.69 g/mol
• Exact Mass: 770.23
• IUPAC Name: 3-[(2S,4R,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methylphenyl)chromen-4-one
• SMILES: Cc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2OC(CO[C@@H]3OC(C)[C@H](O)[C@H](O)C3O)[C@@H](O)[C@@H](O)C2O[C@@H]2OC(CO)[C@@H](O)[C@@H](O)C2O)ccc1O
• InChI: InChI=1S/C34H42O20/c1-10-5-12(3-4-14(10)37)29-30(23(42)19-15(38)6-13(36)7-16(19)50-29)53-34-31(54-33-28(47)25(44)21(40)17(8-35)51-33)26(45)22(41)18(52-34)9-48-32-27(46)24(43)20(39)11(2)49-32/h3-7,11,17-18,20-22,24-28,31-41,43-47H,8-9H2,1-2H3/t11?,17?,18?,20-,21+,22+,24-,25+,26+,27?,28?,31?,32+,33-,34-/m0/s1
• InChIKey: OGOCZSIPIIORQM-VPFAQEOQSA-N
• XLogP: -3.26
• TPSA: 328.35 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.69
LogP ≤ 5	-3.26
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

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

The IUPAC name of 3-[(2S,4R,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methylphenyl)chromen-4-one (CID 159973545) is 3-[(2S,4R,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methylphenyl)chromen-4-one.

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

The canonical SMILES for 3-[(2S,4R,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methylphenyl)chromen-4-one is Cc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2OC(CO[C@@H]3OC(C)[C@H](O)[C@H](O)C3O)[C@@H](O)[C@@H](O)C2O[C@@H]2OC(CO)[C@@H](O)[C@@H](O)C2O)ccc1O.

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

The InChIKey is OGOCZSIPIIORQM-VPFAQEOQSA-N. The full InChI is InChI=1S/C34H42O20/c1-10-5-12(3-4-14(10)37)29-30(23(42)19-15(38)6-13(36)7-16(19)50-29)53-34-31(54-33-28(47)25(44)21(40)17(8-35)51-33)26(45)22(41)18(52-34)9-48-32-27(46)24(43)20(39)11(2)49-32/h3-7,11,17-18,20-22,24-28,31-41,43-47H,8-9H2,1-2H3/t11?,17?,18?,20-,21+,22+,24-,25+,26+,27?,28?,31?,32+,33-,34-/m0/s1.

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

3-[(2S,4R,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methylphenyl)chromen-4-one has a molecular weight of 770.69 g/mol, XLogP of -3.26, 9 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,4R,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methylphenyl)chromen-4-one is sourced from PubChem (CID 159973545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).