bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2,3-dihydroxybutanedioate

C34H46O18 — CID 91100198

About bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2,3-dihydroxybutanedioate

bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2,3-dihydroxybutanedioate (PubChem CID 91100198) has the molecular formula C34H46O18 and a molecular weight of 742.72 g/mol. Its IUPAC name is bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2,3-dihydroxybutanedioate.

Molecular Properties

• Compound Name: bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2,3-dihydroxybutanedioate
• PubChem CID: 91100198
• Molecular Formula: C34H46O18
• Molecular Weight: 742.72 g/mol
• Exact Mass: 742.27
• IUPAC Name: bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2,3-dihydroxybutanedioate
• SMILES: CCC(C)C(O)(C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(O)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O)cc1
• InChI: InChI=1S/C34H46O18/c1-3-16(2)34(46,33(45)48-15-18-6-10-20(11-7-18)50-32-28(42)26(40)24(38)22(13-36)52-32)29(43)30(44)47-14-17-4-8-19(9-5-17)49-31-27(41)25(39)23(37)21(12-35)51-31/h4-11,16,21-29,31-32,35-43,46H,3,12-15H2,1-2H3/t16?,21-,22-,23-,24-,25+,26+,27?,28-,29?,31-,32-,34?/m1/s1
• InChIKey: RALONRKWUJSZDW-CNCNZLRTSA-N
• XLogP: -3.03
• TPSA: 291.82 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.72
LogP ≤ 5	-3.03
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2,3-dihydroxybutanedioate?

The IUPAC name of bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2,3-dihydroxybutanedioate (CID 91100198) is bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2,3-dihydroxybutanedioate.

What is the SMILES notation for bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2,3-dihydroxybutanedioate?

The canonical SMILES for bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2,3-dihydroxybutanedioate is CCC(C)C(O)(C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(O)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O)cc1.

What is the InChIKey of bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2,3-dihydroxybutanedioate?

The InChIKey is RALONRKWUJSZDW-CNCNZLRTSA-N. The full InChI is InChI=1S/C34H46O18/c1-3-16(2)34(46,33(45)48-15-18-6-10-20(11-7-18)50-32-28(42)26(40)24(38)22(13-36)52-32)29(43)30(44)47-14-17-4-8-19(9-5-17)49-31-27(41)25(39)23(37)21(12-35)51-31/h4-11,16,21-29,31-32,35-43,46H,3,12-15H2,1-2H3/t16?,21-,22-,23-,24-,25+,26+,27?,28-,29?,31-,32-,34?/m1/s1.

What are the key properties of bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2,3-dihydroxybutanedioate?

bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2,3-dihydroxybutanedioate has a molecular weight of 742.72 g/mol, XLogP of -3.03, 15 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-butan-2-yl-2,3-dihydroxybutanedioate is sourced from PubChem (CID 91100198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).