methyl (1S,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate

C28H24O9 — CID 10505691

About methyl (1S,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate

methyl (1S,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate (PubChem CID 10505691) has the molecular formula C28H24O9 and a molecular weight of 504.49 g/mol. Its IUPAC name is methyl (1S,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate
• PubChem CID: 10505691
• Molecular Formula: C28H24O9
• Molecular Weight: 504.49 g/mol
• Exact Mass: 504.14
• IUPAC Name: methyl (1S,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate
• SMILES: COC(=O)[C@@]12O[C@@H](OCc3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]1O2
• InChI: InChI=1S/C28H24O9/c1-32-27(31)28-23(36-28)21(34-24(29)19-13-7-3-8-14-19)22(35-25(30)20-15-9-4-10-16-20)26(37-28)33-17-18-11-5-2-6-12-18/h2-16,21-23,26H,17H2,1H3/t21-,22-,23+,26-,28+/m1/s1
• InChIKey: KOKIFUZNRSADAJ-AXUPOTPZSA-N
• XLogP: 3.28
• TPSA: 109.89 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.49
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate?

The IUPAC name of methyl (1S,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate (CID 10505691) is methyl (1S,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate.

What is the SMILES notation for methyl (1S,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate?

The canonical SMILES for methyl (1S,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate is COC(=O)[C@@]12O[C@@H](OCc3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]1O2.

What is the InChIKey of methyl (1S,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate?

The InChIKey is KOKIFUZNRSADAJ-AXUPOTPZSA-N. The full InChI is InChI=1S/C28H24O9/c1-32-27(31)28-23(36-28)21(34-24(29)19-13-7-3-8-14-19)22(35-25(30)20-15-9-4-10-16-20)26(37-28)33-17-18-11-5-2-6-12-18/h2-16,21-23,26H,17H2,1H3/t21-,22-,23+,26-,28+/m1/s1.

What are the key properties of methyl (1S,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate?

methyl (1S,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate has a molecular weight of 504.49 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,3R,4R,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate is sourced from PubChem (CID 10505691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).