[(1S,2R,6R,9R)-3,4,8-triacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

C35H40O12 — CID 102470860

About [(1S,2R,6R,9R)-3,4,8-triacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

[(1S,2R,6R,9R)-3,4,8-triacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (PubChem CID 102470860) has the molecular formula C35H40O12 and a molecular weight of 652.69 g/mol. Its IUPAC name is [(1S,2R,6R,9R)-3,4,8-triacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2R,6R,9R)-3,4,8-triacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
• PubChem CID: 102470860
• Molecular Formula: C35H40O12
• Molecular Weight: 652.69 g/mol
• Exact Mass: 652.25
• IUPAC Name: [(1S,2R,6R,9R)-3,4,8-triacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
• SMILES: CC(=O)OC1C(OC(=O)c2ccccc2)[C@@]2(C)C(OC(=O)c3ccccc3)C(OC(C)=O)[C@H]3C[C@@]2(OC3(C)C)[C@](C)(O)C1OC(C)=O
• InChI: InChI=1S/C35H40O12/c1-19(36)42-25-24-18-35(47-32(24,4)5)33(6,27(25)45-30(39)22-14-10-8-11-15-22)28(46-31(40)23-16-12-9-13-17-23)26(43-20(2)37)29(34(35,7)41)44-21(3)38/h8-17,24-29,41H,18H2,1-7H3/t24-,25?,26?,27?,28?,29?,33-,34-,35+/m1/s1
• InChIKey: NDGYPTLRFYJRBP-VHSYMDEPSA-N
• XLogP: 3.57
• TPSA: 160.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.69
LogP ≤ 5	3.57
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,2R,6R,9R)-3,4,8-triacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?

The IUPAC name of [(1S,2R,6R,9R)-3,4,8-triacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (CID 102470860) is [(1S,2R,6R,9R)-3,4,8-triacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate.

What is the SMILES notation for [(1S,2R,6R,9R)-3,4,8-triacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?

The canonical SMILES for [(1S,2R,6R,9R)-3,4,8-triacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is CC(=O)OC1C(OC(=O)c2ccccc2)[C@@]2(C)C(OC(=O)c3ccccc3)C(OC(C)=O)[C@H]3C[C@@]2(OC3(C)C)[C@](C)(O)C1OC(C)=O.

What is the InChIKey of [(1S,2R,6R,9R)-3,4,8-triacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?

The InChIKey is NDGYPTLRFYJRBP-VHSYMDEPSA-N. The full InChI is InChI=1S/C35H40O12/c1-19(36)42-25-24-18-35(47-32(24,4)5)33(6,27(25)45-30(39)22-14-10-8-11-15-22)28(46-31(40)23-16-12-9-13-17-23)26(43-20(2)37)29(34(35,7)41)44-21(3)38/h8-17,24-29,41H,18H2,1-7H3/t24-,25?,26?,27?,28?,29?,33-,34-,35+/m1/s1.

What are the key properties of [(1S,2R,6R,9R)-3,4,8-triacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?

[(1S,2R,6R,9R)-3,4,8-triacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate has a molecular weight of 652.69 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,6R,9R)-3,4,8-triacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is sourced from PubChem (CID 102470860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).