[12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-5-(2-methylbutanoyloxy)-4-propanoyloxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate

C32H44O13 — CID 162855191

About [12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-5-(2-methylbutanoyloxy)-4-propanoyloxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate

[12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-5-(2-methylbutanoyloxy)-4-propanoyloxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate (PubChem CID 162855191) has the molecular formula C32H44O13 and a molecular weight of 636.69 g/mol. Its IUPAC name is [12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-5-(2-methylbutanoyloxy)-4-propanoyloxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate.

Molecular Properties

• Compound Name: [12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-5-(2-methylbutanoyloxy)-4-propanoyloxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
• PubChem CID: 162855191
• Molecular Formula: C32H44O13
• Molecular Weight: 636.69 g/mol
• Exact Mass: 636.28
• IUPAC Name: [12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-5-(2-methylbutanoyloxy)-4-propanoyloxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
• SMILES: CCC(=O)OC1CC(C)(O)C23OC(C)(C)C(CC(OC(=O)c4ccoc4)C2(COC(C)=O)C1OC(=O)C(C)CC)C3OC(C)=O
• InChI: InChI=1S/C32H44O13/c1-9-17(3)27(36)44-26-22(42-24(35)10-2)14-30(8,38)32-25(41-19(5)34)21(29(6,7)45-32)13-23(31(26,32)16-40-18(4)33)43-28(37)20-11-12-39-15-20/h11-12,15,17,21-23,25-26,38H,9-10,13-14,16H2,1-8H3
• InChIKey: MCSIQHLKEFDAHF-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 174.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.69
LogP ≤ 5	3.29
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 [12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-5-(2-methylbutanoyloxy)-4-propanoyloxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate?

The IUPAC name of [12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-5-(2-methylbutanoyloxy)-4-propanoyloxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate (CID 162855191) is [12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-5-(2-methylbutanoyloxy)-4-propanoyloxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate.

What is the SMILES notation for [12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-5-(2-methylbutanoyloxy)-4-propanoyloxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate?

The canonical SMILES for [12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-5-(2-methylbutanoyloxy)-4-propanoyloxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate is CCC(=O)OC1CC(C)(O)C23OC(C)(C)C(CC(OC(=O)c4ccoc4)C2(COC(C)=O)C1OC(=O)C(C)CC)C3OC(C)=O.

What is the InChIKey of [12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-5-(2-methylbutanoyloxy)-4-propanoyloxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate?

The InChIKey is MCSIQHLKEFDAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O13/c1-9-17(3)27(36)44-26-22(42-24(35)10-2)14-30(8,38)32-25(41-19(5)34)21(29(6,7)45-32)13-23(31(26,32)16-40-18(4)33)43-28(37)20-11-12-39-15-20/h11-12,15,17,21-23,25-26,38H,9-10,13-14,16H2,1-8H3.

What are the key properties of [12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-5-(2-methylbutanoyloxy)-4-propanoyloxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate?

[12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-5-(2-methylbutanoyloxy)-4-propanoyloxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate has a molecular weight of 636.69 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-5-(2-methylbutanoyloxy)-4-propanoyloxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate is sourced from PubChem (CID 162855191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).