3-[(2R,3S,4R,5S,6R)-5-[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

C32H38O18 — CID 163041847

About 3-[(2R,3S,4R,5S,6R)-5-[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

3-[(2R,3S,4R,5S,6R)-5-[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (PubChem CID 163041847) has the molecular formula C32H38O18 and a molecular weight of 710.64 g/mol. Its IUPAC name is 3-[(2R,3S,4R,5S,6R)-5-[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 3-[(2R,3S,4R,5S,6R)-5-[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
• PubChem CID: 163041847
• Molecular Formula: C32H38O18
• Molecular Weight: 710.64 g/mol
• Exact Mass: 710.21
• IUPAC Name: 3-[(2R,3S,4R,5S,6R)-5-[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
• SMILES: C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@H]4O[C@H](C)[C@@H](O[C@H]5OC[C@](O)(CO)[C@@H]5O)[C@H](O)[C@@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)C(O)[C@H]1O
• InChI: InChI=1S/C32H38O18/c1-11-19(36)21(38)23(40)29(45-11)47-15-7-16(35)18-17(8-15)48-26(13-3-5-14(34)6-4-13)27(20(18)37)50-30-24(41)22(39)25(12(2)46-30)49-31-28(42)32(43,9-33)10-44-31/h3-8,11-12,19,21-25,28-31,33-36,38-43H,9-10H2,1-2H3/t11-,12+,19-,21?,22+,23+,24-,25+,28+,29-,30+,31+,32+/m0/s1
• InChIKey: ACJZLOBTPAETBY-PVBYSJJVSA-N
• XLogP: -2.25
• TPSA: 287.89 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.64
LogP ≤ 5	-2.25
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of 3-[(2R,3S,4R,5S,6R)-5-[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (CID 163041847) is 3-[(2R,3S,4R,5S,6R)-5-[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one.

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

The canonical SMILES for 3-[(2R,3S,4R,5S,6R)-5-[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one is C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@H]4O[C@H](C)[C@@H](O[C@H]5OC[C@](O)(CO)[C@@H]5O)[C@H](O)[C@@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)C(O)[C@H]1O.

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

The InChIKey is ACJZLOBTPAETBY-PVBYSJJVSA-N. The full InChI is InChI=1S/C32H38O18/c1-11-19(36)21(38)23(40)29(45-11)47-15-7-16(35)18-17(8-15)48-26(13-3-5-14(34)6-4-13)27(20(18)37)50-30-24(41)22(39)25(12(2)46-30)49-31-28(42)32(43,9-33)10-44-31/h3-8,11-12,19,21-25,28-31,33-36,38-43H,9-10H2,1-2H3/t11-,12+,19-,21?,22+,23+,24-,25+,28+,29-,30+,31+,32+/m0/s1.

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

3-[(2R,3S,4R,5S,6R)-5-[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one has a molecular weight of 710.64 g/mol, XLogP of -2.25, 8 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,3S,4R,5S,6R)-5-[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 163041847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).