[(2R,3S,4R)-3,5-dibenzoyloxy-4-methyl-4-(phenylmethoxymethyl)oxolan-2-yl]methyl benzoate

C35H32O8 — CID 134348979

About [(2R,3S,4R)-3,5-dibenzoyloxy-4-methyl-4-(phenylmethoxymethyl)oxolan-2-yl]methyl benzoate

[(2R,3S,4R)-3,5-dibenzoyloxy-4-methyl-4-(phenylmethoxymethyl)oxolan-2-yl]methyl benzoate (PubChem CID 134348979) has the molecular formula C35H32O8 and a molecular weight of 580.63 g/mol. Its IUPAC name is [(2R,3S,4R)-3,5-dibenzoyloxy-4-methyl-4-(phenylmethoxymethyl)oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R)-3,5-dibenzoyloxy-4-methyl-4-(phenylmethoxymethyl)oxolan-2-yl]methyl benzoate
• PubChem CID: 134348979
• Molecular Formula: C35H32O8
• Molecular Weight: 580.63 g/mol
• Exact Mass: 580.21
• IUPAC Name: [(2R,3S,4R)-3,5-dibenzoyloxy-4-methyl-4-(phenylmethoxymethyl)oxolan-2-yl]methyl benzoate
• SMILES: C[C@]1(COCc2ccccc2)C(OC(=O)c2ccccc2)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C35H32O8/c1-35(24-39-22-25-14-6-2-7-15-25)30(42-32(37)27-18-10-4-11-19-27)29(23-40-31(36)26-16-8-3-9-17-26)41-34(35)43-33(38)28-20-12-5-13-21-28/h2-21,29-30,34H,22-24H2,1H3/t29-,30-,34?,35-/m1/s1
• InChIKey: SLLCBJIHWCZTMU-BEMGHKMNSA-N
• XLogP: 5.87
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.63
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3,5-dibenzoyloxy-4-methyl-4-(phenylmethoxymethyl)oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4R)-3,5-dibenzoyloxy-4-methyl-4-(phenylmethoxymethyl)oxolan-2-yl]methyl benzoate (CID 134348979) is [(2R,3S,4R)-3,5-dibenzoyloxy-4-methyl-4-(phenylmethoxymethyl)oxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,4R)-3,5-dibenzoyloxy-4-methyl-4-(phenylmethoxymethyl)oxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,4R)-3,5-dibenzoyloxy-4-methyl-4-(phenylmethoxymethyl)oxolan-2-yl]methyl benzoate is C[C@]1(COCc2ccccc2)C(OC(=O)c2ccccc2)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3S,4R)-3,5-dibenzoyloxy-4-methyl-4-(phenylmethoxymethyl)oxolan-2-yl]methyl benzoate?

The InChIKey is SLLCBJIHWCZTMU-BEMGHKMNSA-N. The full InChI is InChI=1S/C35H32O8/c1-35(24-39-22-25-14-6-2-7-15-25)30(42-32(37)27-18-10-4-11-19-27)29(23-40-31(36)26-16-8-3-9-17-26)41-34(35)43-33(38)28-20-12-5-13-21-28/h2-21,29-30,34H,22-24H2,1H3/t29-,30-,34?,35-/m1/s1.

What are the key properties of [(2R,3S,4R)-3,5-dibenzoyloxy-4-methyl-4-(phenylmethoxymethyl)oxolan-2-yl]methyl benzoate?

[(2R,3S,4R)-3,5-dibenzoyloxy-4-methyl-4-(phenylmethoxymethyl)oxolan-2-yl]methyl benzoate has a molecular weight of 580.63 g/mol, XLogP of 5.87, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R)-3,5-dibenzoyloxy-4-methyl-4-(phenylmethoxymethyl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 134348979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).