(3,4-diacetyloxy-7,8-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) pyridine-3-carboxylate

C39H41NO12 — CID 75016098

About (3,4-diacetyloxy-7,8-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) pyridine-3-carboxylate

(3,4-diacetyloxy-7,8-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) pyridine-3-carboxylate (PubChem CID 75016098) has the molecular formula C39H41NO12 and a molecular weight of 715.75 g/mol. Its IUPAC name is (3,4-diacetyloxy-7,8-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) pyridine-3-carboxylate.

Molecular Properties

• Compound Name: (3,4-diacetyloxy-7,8-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) pyridine-3-carboxylate
• PubChem CID: 75016098
• Molecular Formula: C39H41NO12
• Molecular Weight: 715.75 g/mol
• Exact Mass: 715.26
• IUPAC Name: (3,4-diacetyloxy-7,8-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) pyridine-3-carboxylate
• SMILES: CC(=O)OC1C(OC(C)=O)C(C)(O)C23CC(C(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C2(C)C1OC(=O)c1cccnc1)C(C)(C)O3
• InChI: InChI=1S/C39H41NO12/c1-22(41)47-29-31(51-35(45)26-18-13-19-40-21-26)37(5)30(50-34(44)25-16-11-8-12-17-25)28(49-33(43)24-14-9-7-10-15-24)27-20-39(37,52-36(27,3)4)38(6,46)32(29)48-23(2)42/h7-19,21,27-32,46H,20H2,1-6H3
• InChIKey: VSEGGASILQCUMU-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 173.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.75
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,4-diacetyloxy-7,8-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) pyridine-3-carboxylate?

The IUPAC name of (3,4-diacetyloxy-7,8-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) pyridine-3-carboxylate (CID 75016098) is (3,4-diacetyloxy-7,8-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) pyridine-3-carboxylate.

What is the SMILES notation for (3,4-diacetyloxy-7,8-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) pyridine-3-carboxylate?

The canonical SMILES for (3,4-diacetyloxy-7,8-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) pyridine-3-carboxylate is CC(=O)OC1C(OC(C)=O)C(C)(O)C23CC(C(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C2(C)C1OC(=O)c1cccnc1)C(C)(C)O3.

What is the InChIKey of (3,4-diacetyloxy-7,8-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) pyridine-3-carboxylate?

The InChIKey is VSEGGASILQCUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41NO12/c1-22(41)47-29-31(51-35(45)26-18-13-19-40-21-26)37(5)30(50-34(44)25-16-11-8-12-17-25)28(49-33(43)24-14-9-7-10-15-24)27-20-39(37,52-36(27,3)4)38(6,46)32(29)48-23(2)42/h7-19,21,27-32,46H,20H2,1-6H3.

What are the key properties of (3,4-diacetyloxy-7,8-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) pyridine-3-carboxylate?

(3,4-diacetyloxy-7,8-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) pyridine-3-carboxylate has a molecular weight of 715.75 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-diacetyloxy-7,8-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) pyridine-3-carboxylate is sourced from PubChem (CID 75016098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).