[(3aS,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-pentoxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate

C39H38O10 — CID 101226598

About [(3aS,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-pentoxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate

[(3aS,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-pentoxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate (PubChem CID 101226598) has the molecular formula C39H38O10 and a molecular weight of 666.72 g/mol. Its IUPAC name is [(3aS,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-pentoxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3aS,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-pentoxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
• PubChem CID: 101226598
• Molecular Formula: C39H38O10
• Molecular Weight: 666.72 g/mol
• Exact Mass: 666.25
• IUPAC Name: [(3aS,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-pentoxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
• SMILES: CCCCCOC1(c2ccccc2)O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2O1
• InChI: InChI=1S/C39H38O10/c1-2-3-16-25-44-39(30-23-14-7-15-24-30)48-34-33(47-37(42)29-21-12-6-13-22-29)32(46-36(41)28-19-10-5-11-20-28)31(45-38(34)49-39)26-43-35(40)27-17-8-4-9-18-27/h4-15,17-24,31-34,38H,2-3,16,25-26H2,1H3/t31-,32-,33+,34-,38+,39?/m1/s1
• InChIKey: VVGUDWYIZTZBML-PPDDGGMJSA-N
• XLogP: 6.45
• TPSA: 115.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.72
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-pentoxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate?

The IUPAC name of [(3aS,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-pentoxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate (CID 101226598) is [(3aS,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-pentoxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate.

What is the SMILES notation for [(3aS,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-pentoxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate?

The canonical SMILES for [(3aS,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-pentoxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate is CCCCCOC1(c2ccccc2)O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2O1.

What is the InChIKey of [(3aS,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-pentoxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate?

The InChIKey is VVGUDWYIZTZBML-PPDDGGMJSA-N. The full InChI is InChI=1S/C39H38O10/c1-2-3-16-25-44-39(30-23-14-7-15-24-30)48-34-33(47-37(42)29-21-12-6-13-22-29)32(46-36(41)28-19-10-5-11-20-28)31(45-38(34)49-39)26-43-35(40)27-17-8-4-9-18-27/h4-15,17-24,31-34,38H,2-3,16,25-26H2,1H3/t31-,32-,33+,34-,38+,39?/m1/s1.

What are the key properties of [(3aS,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-pentoxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate?

[(3aS,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-pentoxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate has a molecular weight of 666.72 g/mol, XLogP of 6.45, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,5R,6R,7S,7aR)-6,7-dibenzoyloxy-2-pentoxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate is sourced from PubChem (CID 101226598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).