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

C45H44O11 — CID 11578600

IUPAC[(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-4,7,12-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate
SMILESCC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]12COC(=O)c1ccccc1)[C@H]3OC(=O)c1ccccc1
InChIInChI=1S/C45H44O11/c1-28-25-35(53-40(48)31-19-11-6-12-20-31)38(52-29(2)46)44(27-51-39(47)30-17-9-5-10-18-30)36(54-41(49)32-21-13-7-14-22-32)26-34-37(45(28,44)56-43(34,3)4)55-42(50)33-23-15-8-16-24-33/h5-24,28,34-38H,25-27H2,1-4H3/t28-,34-,35+,36+,37-,38+,44-,45-/m1/s1
InChIKeyCZZSDKFRUYZLHU-DQSPPWPVSA-N
MW760.84 g/mol
LogP7.05
Rot. Bonds10

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

[(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-4,7,12-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate (PubChem CID 11578600) has the molecular formula C45H44O11 and a molecular weight of 760.84 g/mol. Its IUPAC name is [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-4,7,12-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate.

Molecular Properties

Compound Name[(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-4,7,12-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate
PubChem CID11578600
Molecular FormulaC45H44O11
Molecular Weight760.84 g/mol
Exact Mass760.29
IUPAC Name[(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-4,7,12-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate
SMILESCC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]12COC(=O)c1ccccc1)[C@H]3OC(=O)c1ccccc1
InChIInChI=1S/C45H44O11/c1-28-25-35(53-40(48)31-19-11-6-12-20-31)38(52-29(2)46)44(27-51-39(47)30-17-9-5-10-18-30)36(54-41(49)32-21-13-7-14-22-32)26-34-37(45(28,44)56-43(34,3)4)55-42(50)33-23-15-8-16-24-33/h5-24,28,34-38H,25-27H2,1-4H3/t28-,34-,35+,36+,37-,38+,44-,45-/m1/s1
InChIKeyCZZSDKFRUYZLHU-DQSPPWPVSA-N
XLogP7.05
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.84
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-4,7,12-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-4,7,12-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate?
The IUPAC name of [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-4,7,12-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate (CID 11578600) is [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-4,7,12-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate.
What is the SMILES notation for [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-4,7,12-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate?
The canonical SMILES for [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-4,7,12-tribenzoyloxy-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](OC(=O)c2ccccc2)C[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]12COC(=O)c1ccccc1)[C@H]3OC(=O)c1ccccc1.
What is the InChIKey of [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-4,7,12-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate?
The InChIKey is CZZSDKFRUYZLHU-DQSPPWPVSA-N. The full InChI is InChI=1S/C45H44O11/c1-28-25-35(53-40(48)31-19-11-6-12-20-31)38(52-29(2)46)44(27-51-39(47)30-17-9-5-10-18-30)36(54-41(49)32-21-13-7-14-22-32)26-34-37(45(28,44)56-43(34,3)4)55-42(50)33-23-15-8-16-24-33/h5-24,28,34-38H,25-27H2,1-4H3/t28-,34-,35+,36+,37-,38+,44-,45-/m1/s1.
What are the key properties of [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-4,7,12-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate?
[(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-4,7,12-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate has a molecular weight of 760.84 g/mol, XLogP of 7.05, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-4,7,12-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate is sourced from PubChem (CID 11578600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).