[(1R,2S,4R,5R,6S,7R,8R,9S,12R)-5,8,12-triacetyloxy-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate

C42H44O13 — CID 163011326

About [(1R,2S,4R,5R,6S,7R,8R,9S,12R)-5,8,12-triacetyloxy-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate

[(1R,2S,4R,5R,6S,7R,8R,9S,12R)-5,8,12-triacetyloxy-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate (PubChem CID 163011326) has the molecular formula C42H44O13 and a molecular weight of 756.80 g/mol. Its IUPAC name is [(1R,2S,4R,5R,6S,7R,8R,9S,12R)-5,8,12-triacetyloxy-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(1R,2S,4R,5R,6S,7R,8R,9S,12R)-5,8,12-triacetyloxy-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate
• PubChem CID: 163011326
• Molecular Formula: C42H44O13
• Molecular Weight: 756.80 g/mol
• Exact Mass: 756.28
• IUPAC Name: [(1R,2S,4R,5R,6S,7R,8R,9S,12R)-5,8,12-triacetyloxy-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate
• SMILES: CC(=O)O[C@@H]1[C@H]2[C@@H](OC(C)=O)[C@@]3(OC2(C)C)[C@@H](C)C[C@@H](OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@@]3(COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C42H44O13/c1-24-22-31(53-38(47)29-18-12-8-13-19-29)34(51-26(3)44)41(23-49-37(46)28-16-10-7-11-17-28)36(54-39(48)30-20-14-9-15-21-30)33(50-25(2)43)32-35(52-27(4)45)42(24,41)55-40(32,5)6/h7-21,24,31-36H,22-23H2,1-6H3/t24-,31+,32-,33+,34-,35+,36-,41-,42-/m0/s1
• InChIKey: AWRTYFLMWLJYSO-KWTXWPJWSA-N
• XLogP: 5.29
• TPSA: 167.03 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.80
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5R,6S,7R,8R,9S,12R)-5,8,12-triacetyloxy-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate?

The IUPAC name of [(1R,2S,4R,5R,6S,7R,8R,9S,12R)-5,8,12-triacetyloxy-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate (CID 163011326) is [(1R,2S,4R,5R,6S,7R,8R,9S,12R)-5,8,12-triacetyloxy-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate.

What is the SMILES notation for [(1R,2S,4R,5R,6S,7R,8R,9S,12R)-5,8,12-triacetyloxy-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate?

The canonical SMILES for [(1R,2S,4R,5R,6S,7R,8R,9S,12R)-5,8,12-triacetyloxy-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate is CC(=O)O[C@@H]1[C@H]2[C@@H](OC(C)=O)[C@@]3(OC2(C)C)[C@@H](C)C[C@@H](OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@@]3(COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(1R,2S,4R,5R,6S,7R,8R,9S,12R)-5,8,12-triacetyloxy-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate?

The InChIKey is AWRTYFLMWLJYSO-KWTXWPJWSA-N. The full InChI is InChI=1S/C42H44O13/c1-24-22-31(53-38(47)29-18-12-8-13-19-29)34(51-26(3)44)41(23-49-37(46)28-16-10-7-11-17-28)36(54-39(48)30-20-14-9-15-21-30)33(50-25(2)43)32-35(52-27(4)45)42(24,41)55-40(32,5)6/h7-21,24,31-36H,22-23H2,1-6H3/t24-,31+,32-,33+,34-,35+,36-,41-,42-/m0/s1.

What are the key properties of [(1R,2S,4R,5R,6S,7R,8R,9S,12R)-5,8,12-triacetyloxy-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate?

[(1R,2S,4R,5R,6S,7R,8R,9S,12R)-5,8,12-triacetyloxy-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate has a molecular weight of 756.80 g/mol, XLogP of 5.29, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R,5R,6S,7R,8R,9S,12R)-5,8,12-triacetyloxy-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate is sourced from PubChem (CID 163011326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).