[(1S,2R,6S,9R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate

C38H44O12 — CID 102075765

About [(1S,2R,6S,9R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate

[(1S,2R,6S,9R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate (PubChem CID 102075765) has the molecular formula C38H44O12 and a molecular weight of 692.76 g/mol. Its IUPAC name is [(1S,2R,6S,9R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2R,6S,9R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
• PubChem CID: 102075765
• Molecular Formula: C38H44O12
• Molecular Weight: 692.76 g/mol
• Exact Mass: 692.28
• IUPAC Name: [(1S,2R,6S,9R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
• SMILES: C/C=C(\C)C(=O)OC1C(OC(=O)c2ccccc2)[C@]2(COC(C)=O)C(OC(=O)c3ccccc3)CC[C@@](C)(O)[C@]23OC(C)(C)[C@H]1C3OC(C)=O
• InChI: InChI=1S/C38H44O12/c1-8-22(2)32(41)48-29-28-30(46-24(4)40)38(50-35(28,5)6)36(7,44)20-19-27(47-33(42)25-15-11-9-12-16-25)37(38,21-45-23(3)39)31(29)49-34(43)26-17-13-10-14-18-26/h8-18,27-31,44H,19-21H2,1-7H3/b22-8+/t27?,28-,29?,30?,31?,36-,37+,38+/m1/s1
• InChIKey: WISFAUIYVHPMCH-MGGBSLBFSA-N
• XLogP: 4.52
• TPSA: 160.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.76
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6S,9R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?

The IUPAC name of [(1S,2R,6S,9R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate (CID 102075765) is [(1S,2R,6S,9R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate.

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

The canonical SMILES for [(1S,2R,6S,9R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate is C/C=C(\C)C(=O)OC1C(OC(=O)c2ccccc2)[C@]2(COC(C)=O)C(OC(=O)c3ccccc3)CC[C@@](C)(O)[C@]23OC(C)(C)[C@H]1C3OC(C)=O.

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

The InChIKey is WISFAUIYVHPMCH-MGGBSLBFSA-N. The full InChI is InChI=1S/C38H44O12/c1-8-22(2)32(41)48-29-28-30(46-24(4)40)38(50-35(28,5)6)36(7,44)20-19-27(47-33(42)25-15-11-9-12-16-25)37(38,21-45-23(3)39)31(29)49-34(43)26-17-13-10-14-18-26/h8-18,27-31,44H,19-21H2,1-7H3/b22-8+/t27?,28-,29?,30?,31?,36-,37+,38+/m1/s1.

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

[(1S,2R,6S,9R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate has a molecular weight of 692.76 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,6S,9R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate is sourced from PubChem (CID 102075765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).