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

C35H40O12 — CID 102401939

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

[(1S,2R,6S,9R)-8,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate (PubChem CID 102401939) has the molecular formula C35H40O12 and a molecular weight of 652.69 g/mol. Its IUPAC name is [(1S,2R,6S,9R)-8,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2R,6S,9R)-8,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
• PubChem CID: 102401939
• Molecular Formula: C35H40O12
• Molecular Weight: 652.69 g/mol
• Exact Mass: 652.25
• IUPAC Name: [(1S,2R,6S,9R)-8,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
• SMILES: CC(=O)OC[C@@]12C(OC(=O)c3ccccc3)CC[C@@](C)(O)[C@]13OC(C)(C)[C@H](C(OC(C)=O)C2OC(=O)c1ccccc1)C3OC(C)=O
• InChI: InChI=1S/C35H40O12/c1-20(36)42-19-34-25(45-30(39)23-13-9-7-10-14-23)17-18-33(6,41)35(34)28(44-22(3)38)26(32(4,5)47-35)27(43-21(2)37)29(34)46-31(40)24-15-11-8-12-16-24/h7-16,25-29,41H,17-19H2,1-6H3/t25?,26-,27?,28?,29?,33-,34+,35+/m1/s1
• InChIKey: MKTPOWHSEPOJAK-WJCUYEJVSA-N
• XLogP: 3.57
• TPSA: 160.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.69
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S,2R,6S,9R)-8,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate (CID 102401939) is [(1S,2R,6S,9R)-8,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate.

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

The canonical SMILES for [(1S,2R,6S,9R)-8,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate is CC(=O)OC[C@@]12C(OC(=O)c3ccccc3)CC[C@@](C)(O)[C@]13OC(C)(C)[C@H](C(OC(C)=O)C2OC(=O)c1ccccc1)C3OC(C)=O.

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

The InChIKey is MKTPOWHSEPOJAK-WJCUYEJVSA-N. The full InChI is InChI=1S/C35H40O12/c1-20(36)42-19-34-25(45-30(39)23-13-9-7-10-14-23)17-18-33(6,41)35(34)28(44-22(3)38)26(32(4,5)47-35)27(43-21(2)37)29(34)46-31(40)24-15-11-8-12-16-24/h7-16,25-29,41H,17-19H2,1-6H3/t25?,26-,27?,28?,29?,33-,34+,35+/m1/s1.

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

[(1S,2R,6S,9R)-8,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate has a molecular weight of 652.69 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,6S,9R)-8,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate is sourced from PubChem (CID 102401939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).