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

C28H36O9 — CID 11756285

IUPAC[(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
SMILESCC(=O)OC[C@@]12[C@@H](OC(C)=O)CC[C@@H](C)[C@]13OC(C)(C)[C@H](C[C@@H]2OC(=O)c1ccccc1)[C@H]3OC(C)=O
InChIInChI=1S/C28H36O9/c1-16-12-13-22(34-18(3)30)27(15-33-17(2)29)23(36-25(32)20-10-8-7-9-11-20)14-21-24(35-19(4)31)28(16,27)37-26(21,5)6/h7-11,16,21-24H,12-15H2,1-6H3/t16-,21-,22+,23+,24-,27+,28-/m1/s1
InChIKeyZFUSDYXRBKYLMJ-WCHYYCAUSA-N
MW516.59 g/mol
LogP3.62
Rot. Bonds6

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

[(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (PubChem CID 11756285) has the molecular formula C28H36O9 and a molecular weight of 516.59 g/mol. Its IUPAC name is [(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate.

Molecular Properties

Compound Name[(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID11756285
Molecular FormulaC28H36O9
Molecular Weight516.59 g/mol
Exact Mass516.24
IUPAC Name[(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
SMILESCC(=O)OC[C@@]12[C@@H](OC(C)=O)CC[C@@H](C)[C@]13OC(C)(C)[C@H](C[C@@H]2OC(=O)c1ccccc1)[C@H]3OC(C)=O
InChIInChI=1S/C28H36O9/c1-16-12-13-22(34-18(3)30)27(15-33-17(2)29)23(36-25(32)20-10-8-7-9-11-20)14-21-24(35-19(4)31)28(16,27)37-26(21,5)6/h7-11,16,21-24H,12-15H2,1-6H3/t16-,21-,22+,23+,24-,27+,28-/m1/s1
InChIKeyZFUSDYXRBKYLMJ-WCHYYCAUSA-N
XLogP3.62
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
The IUPAC name of [(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (CID 11756285) is [(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate.
What is the SMILES notation for [(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
The canonical SMILES for [(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-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@@H](C)[C@]13OC(C)(C)[C@H](C[C@@H]2OC(=O)c1ccccc1)[C@H]3OC(C)=O.
What is the InChIKey of [(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
The InChIKey is ZFUSDYXRBKYLMJ-WCHYYCAUSA-N. The full InChI is InChI=1S/C28H36O9/c1-16-12-13-22(34-18(3)30)27(15-33-17(2)29)23(36-25(32)20-10-8-7-9-11-20)14-21-24(35-19(4)31)28(16,27)37-26(21,5)6/h7-11,16,21-24H,12-15H2,1-6H3/t16-,21-,22+,23+,24-,27+,28-/m1/s1.
What are the key properties of [(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
[(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate has a molecular weight of 516.59 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,6S,7S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is sourced from PubChem (CID 11756285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).