[(3R,4S,6R)-6-methoxy-3-methyl-4,5-bis[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate

C32H34O8 — CID 91256999

About [(3R,4S,6R)-6-methoxy-3-methyl-4,5-bis[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate

[(3R,4S,6R)-6-methoxy-3-methyl-4,5-bis[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate (PubChem CID 91256999) has the molecular formula C32H34O8 and a molecular weight of 546.62 g/mol. Its IUPAC name is [(3R,4S,6R)-6-methoxy-3-methyl-4,5-bis[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

• Compound Name: [(3R,4S,6R)-6-methoxy-3-methyl-4,5-bis[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate
• PubChem CID: 91256999
• Molecular Formula: C32H34O8
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.23
• IUPAC Name: [(3R,4S,6R)-6-methoxy-3-methyl-4,5-bis[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate
• SMILES: CO[C@@H]1OC(COC(=O)c2ccc(C)cc2)[C@@H](C)[C@H](OC(=O)c2ccc(C)cc2)C1OC(=O)c1ccc(C)cc1
• InChI: InChI=1S/C32H34O8/c1-19-6-12-23(13-7-19)29(33)37-18-26-22(4)27(39-30(34)24-14-8-20(2)9-15-24)28(32(36-5)38-26)40-31(35)25-16-10-21(3)11-17-25/h6-17,22,26-28,32H,18H2,1-5H3/t22-,26?,27+,28?,32-/m1/s1
• InChIKey: MIRCDSFPLJDODQ-RETHZDMPSA-N
• XLogP: 5.23
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	5.23
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 [(3R,4S,6R)-6-methoxy-3-methyl-4,5-bis[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate?

The IUPAC name of [(3R,4S,6R)-6-methoxy-3-methyl-4,5-bis[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate (CID 91256999) is [(3R,4S,6R)-6-methoxy-3-methyl-4,5-bis[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate.

What is the SMILES notation for [(3R,4S,6R)-6-methoxy-3-methyl-4,5-bis[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate?

The canonical SMILES for [(3R,4S,6R)-6-methoxy-3-methyl-4,5-bis[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate is CO[C@@H]1OC(COC(=O)c2ccc(C)cc2)[C@@H](C)[C@H](OC(=O)c2ccc(C)cc2)C1OC(=O)c1ccc(C)cc1.

What is the InChIKey of [(3R,4S,6R)-6-methoxy-3-methyl-4,5-bis[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate?

The InChIKey is MIRCDSFPLJDODQ-RETHZDMPSA-N. The full InChI is InChI=1S/C32H34O8/c1-19-6-12-23(13-7-19)29(33)37-18-26-22(4)27(39-30(34)24-14-8-20(2)9-15-24)28(32(36-5)38-26)40-31(35)25-16-10-21(3)11-17-25/h6-17,22,26-28,32H,18H2,1-5H3/t22-,26?,27+,28?,32-/m1/s1.

What are the key properties of [(3R,4S,6R)-6-methoxy-3-methyl-4,5-bis[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate?

[(3R,4S,6R)-6-methoxy-3-methyl-4,5-bis[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate has a molecular weight of 546.62 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-6-methoxy-3-methyl-4,5-bis[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 91256999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).