[3-acetyloxy-15-[2-acetyloxy-5-(1-acetyloxy-2-hydroxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] benzoate

C43H60O10 — CID 163044009

About [3-acetyloxy-15-[2-acetyloxy-5-(1-acetyloxy-2-hydroxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] benzoate

[3-acetyloxy-15-[2-acetyloxy-5-(1-acetyloxy-2-hydroxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] benzoate (PubChem CID 163044009) has the molecular formula C43H60O10 and a molecular weight of 736.94 g/mol. Its IUPAC name is [3-acetyloxy-15-[2-acetyloxy-5-(1-acetyloxy-2-hydroxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] benzoate.

Molecular Properties

• Compound Name: [3-acetyloxy-15-[2-acetyloxy-5-(1-acetyloxy-2-hydroxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] benzoate
• PubChem CID: 163044009
• Molecular Formula: C43H60O10
• Molecular Weight: 736.94 g/mol
• Exact Mass: 736.42
• IUPAC Name: [3-acetyloxy-15-[2-acetyloxy-5-(1-acetyloxy-2-hydroxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] benzoate
• SMILES: CC(=O)OC1OC(C(OC(C)=O)C(C)(C)O)CC1C1CCC23CC12CCC1C2(C)CCC(OC(=O)c4ccccc4)C(C)(C)C2CC(OC(C)=O)C13C
• InChI: InChI=1S/C43H60O10/c1-24(44)49-34-22-32-38(4,5)33(53-36(47)27-13-11-10-12-14-27)17-18-40(32,8)31-16-19-42-23-43(42,41(31,34)9)20-15-29(42)28-21-30(52-37(28)51-26(3)46)35(39(6,7)48)50-25(2)45/h10-14,28-35,37,48H,15-23H2,1-9H3
• InChIKey: GFXPEQJVSDGJRG-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 134.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.94
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-15-[2-acetyloxy-5-(1-acetyloxy-2-hydroxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] benzoate?

The IUPAC name of [3-acetyloxy-15-[2-acetyloxy-5-(1-acetyloxy-2-hydroxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] benzoate (CID 163044009) is [3-acetyloxy-15-[2-acetyloxy-5-(1-acetyloxy-2-hydroxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] benzoate.

What is the SMILES notation for [3-acetyloxy-15-[2-acetyloxy-5-(1-acetyloxy-2-hydroxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] benzoate?

The canonical SMILES for [3-acetyloxy-15-[2-acetyloxy-5-(1-acetyloxy-2-hydroxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] benzoate is CC(=O)OC1OC(C(OC(C)=O)C(C)(C)O)CC1C1CCC23CC12CCC1C2(C)CCC(OC(=O)c4ccccc4)C(C)(C)C2CC(OC(C)=O)C13C.

What is the InChIKey of [3-acetyloxy-15-[2-acetyloxy-5-(1-acetyloxy-2-hydroxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] benzoate?

The InChIKey is GFXPEQJVSDGJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H60O10/c1-24(44)49-34-22-32-38(4,5)33(53-36(47)27-13-11-10-12-14-27)17-18-40(32,8)31-16-19-42-23-43(42,41(31,34)9)20-15-29(42)28-21-30(52-37(28)51-26(3)46)35(39(6,7)48)50-25(2)45/h10-14,28-35,37,48H,15-23H2,1-9H3.

What are the key properties of [3-acetyloxy-15-[2-acetyloxy-5-(1-acetyloxy-2-hydroxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] benzoate?

[3-acetyloxy-15-[2-acetyloxy-5-(1-acetyloxy-2-hydroxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] benzoate has a molecular weight of 736.94 g/mol, XLogP of 7.19, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyloxy-15-[2-acetyloxy-5-(1-acetyloxy-2-hydroxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] benzoate is sourced from PubChem (CID 163044009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).