2-[3-benzoyloxy-2',4-bis(benzoyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl benzoate

C48H52O9 — CID 3772177

About 2-[3-benzoyloxy-2',4-bis(benzoyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl benzoate

2-[3-benzoyloxy-2',4-bis(benzoyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl benzoate (PubChem CID 3772177) has the molecular formula C48H52O9 and a molecular weight of 772.94 g/mol. Its IUPAC name is 2-[3-benzoyloxy-2',4-bis(benzoyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl benzoate.

Molecular Properties

• Compound Name: 2-[3-benzoyloxy-2',4-bis(benzoyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl benzoate
• PubChem CID: 3772177
• Molecular Formula: C48H52O9
• Molecular Weight: 772.94 g/mol
• Exact Mass: 772.36
• IUPAC Name: 2-[3-benzoyloxy-2',4-bis(benzoyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl benzoate
• SMILES: CC1CCC2C(C)(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)CCC2(C)C12CCC(CCOC(=O)c1ccccc1)(COC(=O)c1ccccc1)O2
• InChI: InChI=1S/C48H52O9/c1-34-24-25-39-45(2,32-54-42(50)36-18-10-5-11-19-36)40(56-44(52)38-22-14-7-15-23-38)26-27-46(39,3)48(34)29-28-47(57-48,33-55-43(51)37-20-12-6-13-21-37)30-31-53-41(49)35-16-8-4-9-17-35/h4-23,34,39-40H,24-33H2,1-3H3
• InChIKey: OSJXTRFYPLXSCM-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.94
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzoyloxy-2',4-bis(benzoyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl benzoate?

The IUPAC name of 2-[3-benzoyloxy-2',4-bis(benzoyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl benzoate (CID 3772177) is 2-[3-benzoyloxy-2',4-bis(benzoyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl benzoate.

What is the SMILES notation for 2-[3-benzoyloxy-2',4-bis(benzoyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl benzoate?

The canonical SMILES for 2-[3-benzoyloxy-2',4-bis(benzoyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl benzoate is CC1CCC2C(C)(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)CCC2(C)C12CCC(CCOC(=O)c1ccccc1)(COC(=O)c1ccccc1)O2.

What is the InChIKey of 2-[3-benzoyloxy-2',4-bis(benzoyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl benzoate?

The InChIKey is OSJXTRFYPLXSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52O9/c1-34-24-25-39-45(2,32-54-42(50)36-18-10-5-11-19-36)40(56-44(52)38-22-14-7-15-23-38)26-27-46(39,3)48(34)29-28-47(57-48,33-55-43(51)37-20-12-6-13-21-37)30-31-53-41(49)35-16-8-4-9-17-35/h4-23,34,39-40H,24-33H2,1-3H3.

What are the key properties of 2-[3-benzoyloxy-2',4-bis(benzoyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl benzoate?

2-[3-benzoyloxy-2',4-bis(benzoyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl benzoate has a molecular weight of 772.94 g/mol, XLogP of 9.31, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-benzoyloxy-2',4-bis(benzoyloxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]ethyl benzoate is sourced from PubChem (CID 3772177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).