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

C30H38O12 — CID 10483542

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

[(1S,2S,5S,6S,7S,8R,9R,12R)-5,8,12-triacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (PubChem CID 10483542) has the molecular formula C30H38O12 and a molecular weight of 590.62 g/mol. Its IUPAC name is [(1S,2S,5S,6S,7S,8R,9R,12R)-5,8,12-triacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,5S,6S,7S,8R,9R,12R)-5,8,12-triacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
• PubChem CID: 10483542
• Molecular Formula: C30H38O12
• Molecular Weight: 590.62 g/mol
• Exact Mass: 590.24
• IUPAC Name: [(1S,2S,5S,6S,7S,8R,9R,12R)-5,8,12-triacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
• SMILES: CC(=O)OC[C@@]12[C@@H](OC(C)=O)CC[C@](C)(O)[C@]13OC(C)(C)[C@H]([C@@H](OC(C)=O)[C@H]2OC(=O)c1ccccc1)[C@H]3OC(C)=O
• InChI: InChI=1S/C30H38O12/c1-16(31)37-15-29-21(38-17(2)32)13-14-28(7,36)30(29)24(40-19(4)34)22(27(5,6)42-30)23(39-18(3)33)25(29)41-26(35)20-11-9-8-10-12-20/h8-12,21-25,36H,13-15H2,1-7H3/t21-,22+,23+,24+,25+,28-,29-,30-/m0/s1
• InChIKey: ZDDPHEXVALBHQJ-RQLRWMBBSA-N
• XLogP: 2.28
• TPSA: 160.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.62
LogP ≤ 5	2.28
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,2S,5S,6S,7S,8R,9R,12R)-5,8,12-triacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?

The IUPAC name of [(1S,2S,5S,6S,7S,8R,9R,12R)-5,8,12-triacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (CID 10483542) is [(1S,2S,5S,6S,7S,8R,9R,12R)-5,8,12-triacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate.

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

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

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

The InChIKey is ZDDPHEXVALBHQJ-RQLRWMBBSA-N. The full InChI is InChI=1S/C30H38O12/c1-16(31)37-15-29-21(38-17(2)32)13-14-28(7,36)30(29)24(40-19(4)34)22(27(5,6)42-30)23(39-18(3)33)25(29)41-26(35)20-11-9-8-10-12-20/h8-12,21-25,36H,13-15H2,1-7H3/t21-,22+,23+,24+,25+,28-,29-,30-/m0/s1.

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

[(1S,2S,5S,6S,7S,8R,9R,12R)-5,8,12-triacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate has a molecular weight of 590.62 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,5S,6S,7S,8R,9R,12R)-5,8,12-triacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is sourced from PubChem (CID 10483542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).