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

C38H40O9 — CID 10675618

IUPAC[(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7,12-dibenzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 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@]12C)[C@H]3OC(=O)c1ccccc1
InChIInChI=1S/C38H40O9/c1-23-21-29(44-33(40)25-15-9-6-10-16-25)32(43-24(2)39)37(5)30(45-34(41)26-17-11-7-12-18-26)22-28-31(38(23,37)47-36(28,3)4)46-35(42)27-19-13-8-14-20-27/h6-20,23,28-32H,21-22H2,1-5H3/t23-,28-,29+,30+,31-,32+,37-,38-/m1/s1
InChIKeyULAZFRGMLIIKAD-MNRUEBDGSA-N
MW640.73 g/mol
LogP6.21
Rot. Bonds7

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

[(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7,12-dibenzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate (PubChem CID 10675618) has the molecular formula C38H40O9 and a molecular weight of 640.73 g/mol. Its IUPAC name is [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7,12-dibenzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate.

Molecular Properties

Compound Name[(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7,12-dibenzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate
PubChem CID10675618
Molecular FormulaC38H40O9
Molecular Weight640.73 g/mol
Exact Mass640.27
IUPAC Name[(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7,12-dibenzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 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@]12C)[C@H]3OC(=O)c1ccccc1
InChIInChI=1S/C38H40O9/c1-23-21-29(44-33(40)25-15-9-6-10-16-25)32(43-24(2)39)37(5)30(45-34(41)26-17-11-7-12-18-26)22-28-31(38(23,37)47-36(28,3)4)46-35(42)27-19-13-8-14-20-27/h6-20,23,28-32H,21-22H2,1-5H3/t23-,28-,29+,30+,31-,32+,37-,38-/m1/s1
InChIKeyULAZFRGMLIIKAD-MNRUEBDGSA-N
XLogP6.21
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.73
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7,12-dibenzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 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-7,12-dibenzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate?
The IUPAC name of [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7,12-dibenzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate (CID 10675618) is [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7,12-dibenzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate.
What is the SMILES notation for [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7,12-dibenzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate?
The canonical SMILES for [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7,12-dibenzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] 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@]12C)[C@H]3OC(=O)c1ccccc1.
What is the InChIKey of [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7,12-dibenzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate?
The InChIKey is ULAZFRGMLIIKAD-MNRUEBDGSA-N. The full InChI is InChI=1S/C38H40O9/c1-23-21-29(44-33(40)25-15-9-6-10-16-25)32(43-24(2)39)37(5)30(45-34(41)26-17-11-7-12-18-26)22-28-31(38(23,37)47-36(28,3)4)46-35(42)27-19-13-8-14-20-27/h6-20,23,28-32H,21-22H2,1-5H3/t23-,28-,29+,30+,31-,32+,37-,38-/m1/s1.
What are the key properties of [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7,12-dibenzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate?
[(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7,12-dibenzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate has a molecular weight of 640.73 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7,12-dibenzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate is sourced from PubChem (CID 10675618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).