3-[5-[(2S,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-oxochromen-7-yl]oxy-4,7-dihydroxy-6-methoxychromen-2-one

C31H32O19 — CID 171347823

About 3-[5-[(2S,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-oxochromen-7-yl]oxy-4,7-dihydroxy-6-methoxychromen-2-one

3-[5-[(2S,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-oxochromen-7-yl]oxy-4,7-dihydroxy-6-methoxychromen-2-one (PubChem CID 171347823) has the molecular formula C31H32O19 and a molecular weight of 708.58 g/mol. Its IUPAC name is 3-[5-[(2S,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-oxochromen-7-yl]oxy-4,7-dihydroxy-6-methoxychromen-2-one.

Molecular Properties

• Compound Name: 3-[5-[(2S,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-oxochromen-7-yl]oxy-4,7-dihydroxy-6-methoxychromen-2-one
• PubChem CID: 171347823
• Molecular Formula: C31H32O19
• Molecular Weight: 708.58 g/mol
• Exact Mass: 708.15
• IUPAC Name: 3-[5-[(2S,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-oxochromen-7-yl]oxy-4,7-dihydroxy-6-methoxychromen-2-one
• SMILES: COc1cc2c(O)c(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccc(=O)oc4c3)c(=O)oc2cc1O
• InChI: InChI=1S/C31H32O19/c1-43-17-6-12-16(7-13(17)34)46-29(42)27(21(12)36)44-10-4-14-11(2-3-20(35)45-14)15(5-10)47-31-28(25(40)23(38)19(9-33)49-31)50-30-26(41)24(39)22(37)18(8-32)48-30/h2-7,18-19,22-26,28,30-34,36-41H,8-9H2,1H3/t18-,19-,22-,23-,24+,25+,26-,28-,30+,31-/m1/s1
• InChIKey: XAVCSUAVASIUJM-JHORFBAESA-N
• XLogP: -1.89
• TPSA: 297.87 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.58
LogP ≤ 5	-1.89
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2S,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-oxochromen-7-yl]oxy-4,7-dihydroxy-6-methoxychromen-2-one?

The IUPAC name of 3-[5-[(2S,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-oxochromen-7-yl]oxy-4,7-dihydroxy-6-methoxychromen-2-one (CID 171347823) is 3-[5-[(2S,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-oxochromen-7-yl]oxy-4,7-dihydroxy-6-methoxychromen-2-one.

What is the SMILES notation for 3-[5-[(2S,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-oxochromen-7-yl]oxy-4,7-dihydroxy-6-methoxychromen-2-one?

The canonical SMILES for 3-[5-[(2S,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-oxochromen-7-yl]oxy-4,7-dihydroxy-6-methoxychromen-2-one is COc1cc2c(O)c(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccc(=O)oc4c3)c(=O)oc2cc1O.

What is the InChIKey of 3-[5-[(2S,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-oxochromen-7-yl]oxy-4,7-dihydroxy-6-methoxychromen-2-one?

The InChIKey is XAVCSUAVASIUJM-JHORFBAESA-N. The full InChI is InChI=1S/C31H32O19/c1-43-17-6-12-16(7-13(17)34)46-29(42)27(21(12)36)44-10-4-14-11(2-3-20(35)45-14)15(5-10)47-31-28(25(40)23(38)19(9-33)49-31)50-30-26(41)24(39)22(37)18(8-32)48-30/h2-7,18-19,22-26,28,30-34,36-41H,8-9H2,1H3/t18-,19-,22-,23-,24+,25+,26-,28-,30+,31-/m1/s1.

What are the key properties of 3-[5-[(2S,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-oxochromen-7-yl]oxy-4,7-dihydroxy-6-methoxychromen-2-one?

3-[5-[(2S,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-oxochromen-7-yl]oxy-4,7-dihydroxy-6-methoxychromen-2-one has a molecular weight of 708.58 g/mol, XLogP of -1.89, 9 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(2S,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-oxochromen-7-yl]oxy-4,7-dihydroxy-6-methoxychromen-2-one is sourced from PubChem (CID 171347823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).