(12-acetyloxy-7-benzoyloxy-4,5-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl) pyridine-3-carboxylate

C30H35NO9 — CID 14828964

IUPAC(12-acetyloxy-7-benzoyloxy-4,5-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl) pyridine-3-carboxylate
SMILESCC(=O)OC1C2C(OC(=O)c3cccnc3)C(OC(=O)c3ccccc3)C3(C)C(O)C(O)CC(C)C13OC2(C)C
InChIInChI=1S/C30H35NO9/c1-16-14-20(33)23(34)29(5)25(39-26(35)18-10-7-6-8-11-18)22(38-27(36)19-12-9-13-31-15-19)21-24(37-17(2)32)30(16,29)40-28(21,3)4/h6-13,15-16,20-25,33-34H,14H2,1-5H3
InChIKeyZEERGMHBAXLRLB-UHFFFAOYSA-N
MW553.61 g/mol
LogP2.71
Rot. Bonds5

About (12-acetyloxy-7-benzoyloxy-4,5-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl) pyridine-3-carboxylate

(12-acetyloxy-7-benzoyloxy-4,5-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl) pyridine-3-carboxylate (PubChem CID 14828964) has the molecular formula C30H35NO9 and a molecular weight of 553.61 g/mol. Its IUPAC name is (12-acetyloxy-7-benzoyloxy-4,5-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl) pyridine-3-carboxylate.

Molecular Properties

Compound Name(12-acetyloxy-7-benzoyloxy-4,5-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl) pyridine-3-carboxylate
PubChem CID14828964
Molecular FormulaC30H35NO9
Molecular Weight553.61 g/mol
Exact Mass553.23
IUPAC Name(12-acetyloxy-7-benzoyloxy-4,5-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl) pyridine-3-carboxylate
SMILESCC(=O)OC1C2C(OC(=O)c3cccnc3)C(OC(=O)c3ccccc3)C3(C)C(O)C(O)CC(C)C13OC2(C)C
InChIInChI=1S/C30H35NO9/c1-16-14-20(33)23(34)29(5)25(39-26(35)18-10-7-6-8-11-18)22(38-27(36)19-12-9-13-31-15-19)21-24(37-17(2)32)30(16,29)40-28(21,3)4/h6-13,15-16,20-25,33-34H,14H2,1-5H3
InChIKeyZEERGMHBAXLRLB-UHFFFAOYSA-N
XLogP2.71
TPSA141.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.61
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (12-acetyloxy-7-benzoyloxy-4,5-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl) pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (12-acetyloxy-7-benzoyloxy-4,5-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl) pyridine-3-carboxylate?
The IUPAC name of (12-acetyloxy-7-benzoyloxy-4,5-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl) pyridine-3-carboxylate (CID 14828964) is (12-acetyloxy-7-benzoyloxy-4,5-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl) pyridine-3-carboxylate.
What is the SMILES notation for (12-acetyloxy-7-benzoyloxy-4,5-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl) pyridine-3-carboxylate?
The canonical SMILES for (12-acetyloxy-7-benzoyloxy-4,5-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl) pyridine-3-carboxylate is CC(=O)OC1C2C(OC(=O)c3cccnc3)C(OC(=O)c3ccccc3)C3(C)C(O)C(O)CC(C)C13OC2(C)C.
What is the InChIKey of (12-acetyloxy-7-benzoyloxy-4,5-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl) pyridine-3-carboxylate?
The InChIKey is ZEERGMHBAXLRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO9/c1-16-14-20(33)23(34)29(5)25(39-26(35)18-10-7-6-8-11-18)22(38-27(36)19-12-9-13-31-15-19)21-24(37-17(2)32)30(16,29)40-28(21,3)4/h6-13,15-16,20-25,33-34H,14H2,1-5H3.
What are the key properties of (12-acetyloxy-7-benzoyloxy-4,5-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl) pyridine-3-carboxylate?
(12-acetyloxy-7-benzoyloxy-4,5-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl) pyridine-3-carboxylate has a molecular weight of 553.61 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (12-acetyloxy-7-benzoyloxy-4,5-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl) pyridine-3-carboxylate is sourced from PubChem (CID 14828964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).