bis[[3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (1S,2S,3S,7S,8S,9R)-3,9-dihydroxy-4,10-dioxotricyclo[6.2.2.02,7]dodeca-5,11-diene-3,9-dicarboxylate

C40H44O22 — CID 124871551

About bis[[3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (1S,2S,3S,7S,8S,9R)-3,9-dihydroxy-4,10-dioxotricyclo[6.2.2.02,7]dodeca-5,11-diene-3,9-dicarboxylate

bis[[3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (1S,2S,3S,7S,8S,9R)-3,9-dihydroxy-4,10-dioxotricyclo[6.2.2.02,7]dodeca-5,11-diene-3,9-dicarboxylate (PubChem CID 124871551) has the molecular formula C40H44O22 and a molecular weight of 876.77 g/mol. Its IUPAC name is bis[[3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (1S,2S,3S,7S,8S,9R)-3,9-dihydroxy-4,10-dioxotricyclo[6.2.2.02,7]dodeca-5,11-diene-3,9-dicarboxylate.

Molecular Properties

• Compound Name: bis[[3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (1S,2S,3S,7S,8S,9R)-3,9-dihydroxy-4,10-dioxotricyclo[6.2.2.02,7]dodeca-5,11-diene-3,9-dicarboxylate
• PubChem CID: 124871551
• Molecular Formula: C40H44O22
• Molecular Weight: 876.77 g/mol
• Exact Mass: 876.23
• IUPAC Name: bis[[3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (1S,2S,3S,7S,8S,9R)-3,9-dihydroxy-4,10-dioxotricyclo[6.2.2.02,7]dodeca-5,11-diene-3,9-dicarboxylate
• SMILES: O=C1C=C[C@@H]2[C@@H]([C@@H]3C=C[C@@H]2[C@](O)(C(=O)OCc2cccc(O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C3=O)[C@@]1(O)C(=O)OCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C40H44O22/c41-11-22-26(46)28(48)30(50)35(59-22)61-32-15(3-1-5-20(32)43)13-57-37(53)39(55)19-9-7-18(34(39)52)25-17(19)8-10-24(45)40(25,56)38(54)58-14-16-4-2-6-21(44)33(16)62-36-31(51)29(49)27(47)23(12-42)60-36/h1-10,17-19,22-23,25-31,35-36,41-44,46-51,55-56H,11-14H2/t17-,18-,19-,22+,23+,25-,26+,27+,28-,29-,30+,31+,35-,36-,39+,40+/m0/s1
• InChIKey: ZVIWXYIZIRJDPV-IUULQYJSSA-N
• XLogP: -4.54
• TPSA: 366.42 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.77
LogP ≤ 5	-4.54
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[[3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (1S,2S,3S,7S,8S,9R)-3,9-dihydroxy-4,10-dioxotricyclo[6.2.2.02,7]dodeca-5,11-diene-3,9-dicarboxylate?

The IUPAC name of bis[[3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (1S,2S,3S,7S,8S,9R)-3,9-dihydroxy-4,10-dioxotricyclo[6.2.2.02,7]dodeca-5,11-diene-3,9-dicarboxylate (CID 124871551) is bis[[3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (1S,2S,3S,7S,8S,9R)-3,9-dihydroxy-4,10-dioxotricyclo[6.2.2.02,7]dodeca-5,11-diene-3,9-dicarboxylate.

What is the SMILES notation for bis[[3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (1S,2S,3S,7S,8S,9R)-3,9-dihydroxy-4,10-dioxotricyclo[6.2.2.02,7]dodeca-5,11-diene-3,9-dicarboxylate?

The canonical SMILES for bis[[3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (1S,2S,3S,7S,8S,9R)-3,9-dihydroxy-4,10-dioxotricyclo[6.2.2.02,7]dodeca-5,11-diene-3,9-dicarboxylate is O=C1C=C[C@@H]2[C@@H]([C@@H]3C=C[C@@H]2[C@](O)(C(=O)OCc2cccc(O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C3=O)[C@@]1(O)C(=O)OCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of bis[[3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (1S,2S,3S,7S,8S,9R)-3,9-dihydroxy-4,10-dioxotricyclo[6.2.2.02,7]dodeca-5,11-diene-3,9-dicarboxylate?

The InChIKey is ZVIWXYIZIRJDPV-IUULQYJSSA-N. The full InChI is InChI=1S/C40H44O22/c41-11-22-26(46)28(48)30(50)35(59-22)61-32-15(3-1-5-20(32)43)13-57-37(53)39(55)19-9-7-18(34(39)52)25-17(19)8-10-24(45)40(25,56)38(54)58-14-16-4-2-6-21(44)33(16)62-36-31(51)29(49)27(47)23(12-42)60-36/h1-10,17-19,22-23,25-31,35-36,41-44,46-51,55-56H,11-14H2/t17-,18-,19-,22+,23+,25-,26+,27+,28-,29-,30+,31+,35-,36-,39+,40+/m0/s1.

What are the key properties of bis[[3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (1S,2S,3S,7S,8S,9R)-3,9-dihydroxy-4,10-dioxotricyclo[6.2.2.02,7]dodeca-5,11-diene-3,9-dicarboxylate?

bis[[3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (1S,2S,3S,7S,8S,9R)-3,9-dihydroxy-4,10-dioxotricyclo[6.2.2.02,7]dodeca-5,11-diene-3,9-dicarboxylate has a molecular weight of 876.77 g/mol, XLogP of -4.54, 12 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (1S,2S,3S,7S,8S,9R)-3,9-dihydroxy-4,10-dioxotricyclo[6.2.2.02,7]dodeca-5,11-diene-3,9-dicarboxylate is sourced from PubChem (CID 124871551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).