[(1R,2R,5S,6S,7S,8S,9R,12R)-7-acetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate

C33H38O11 — CID 163042597

About [(1R,2R,5S,6S,7S,8S,9R,12R)-7-acetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate

[(1R,2R,5S,6S,7S,8S,9R,12R)-7-acetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate (PubChem CID 163042597) has the molecular formula C33H38O11 and a molecular weight of 610.66 g/mol. Its IUPAC name is [(1R,2R,5S,6S,7S,8S,9R,12R)-7-acetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate.

Molecular Properties

• Compound Name: [(1R,2R,5S,6S,7S,8S,9R,12R)-7-acetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
• PubChem CID: 163042597
• Molecular Formula: C33H38O11
• Molecular Weight: 610.66 g/mol
• Exact Mass: 610.24
• IUPAC Name: [(1R,2R,5S,6S,7S,8S,9R,12R)-7-acetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
• SMILES: CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)CC[C@@](C)(O)[C@@]13OC(C)(C)[C@@H]([C@H](OC(=O)c1ccccc1)[C@H]2OC(C)=O)[C@H]3O
• InChI: InChI=1S/C33H38O11/c1-19(34)40-18-32-23(42-28(37)21-12-8-6-9-13-21)16-17-31(5,39)33(32)26(36)24(30(3,4)44-33)25(27(32)41-20(2)35)43-29(38)22-14-10-7-11-15-22/h6-15,23-27,36,39H,16-18H2,1-5H3/t23-,24-,25-,26+,27+,31+,32-,33+/m0/s1
• InChIKey: IDJPGKYVMRHHNF-TYCIPGDYSA-N
• XLogP: 3.00
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.66
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,6S,7S,8S,9R,12R)-7-acetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?

The IUPAC name of [(1R,2R,5S,6S,7S,8S,9R,12R)-7-acetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate (CID 163042597) is [(1R,2R,5S,6S,7S,8S,9R,12R)-7-acetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate.

What is the SMILES notation for [(1R,2R,5S,6S,7S,8S,9R,12R)-7-acetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?

The canonical SMILES for [(1R,2R,5S,6S,7S,8S,9R,12R)-7-acetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate is CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)CC[C@@](C)(O)[C@@]13OC(C)(C)[C@@H]([C@H](OC(=O)c1ccccc1)[C@H]2OC(C)=O)[C@H]3O.

What is the InChIKey of [(1R,2R,5S,6S,7S,8S,9R,12R)-7-acetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?

The InChIKey is IDJPGKYVMRHHNF-TYCIPGDYSA-N. The full InChI is InChI=1S/C33H38O11/c1-19(34)40-18-32-23(42-28(37)21-12-8-6-9-13-21)16-17-31(5,39)33(32)26(36)24(30(3,4)44-33)25(27(32)41-20(2)35)43-29(38)22-14-10-7-11-15-22/h6-15,23-27,36,39H,16-18H2,1-5H3/t23-,24-,25-,26+,27+,31+,32-,33+/m0/s1.

What are the key properties of [(1R,2R,5S,6S,7S,8S,9R,12R)-7-acetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?

[(1R,2R,5S,6S,7S,8S,9R,12R)-7-acetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate has a molecular weight of 610.66 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,5S,6S,7S,8S,9R,12R)-7-acetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate is sourced from PubChem (CID 163042597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).