[(2S,3R,6S)-3-[[(4aS,6R,8aR)-7,8-dibenzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methyloxan-2-yl]methyl benzoate

C55H48O15 — CID 89003210

About [(2S,3R,6S)-3-[[(4aS,6R,8aR)-7,8-dibenzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methyloxan-2-yl]methyl benzoate

[(2S,3R,6S)-3-[[(4aS,6R,8aR)-7,8-dibenzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methyloxan-2-yl]methyl benzoate (PubChem CID 89003210) has the molecular formula C55H48O15 and a molecular weight of 948.97 g/mol. Its IUPAC name is [(2S,3R,6S)-3-[[(4aS,6R,8aR)-7,8-dibenzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methyloxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2S,3R,6S)-3-[[(4aS,6R,8aR)-7,8-dibenzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methyloxan-2-yl]methyl benzoate
• PubChem CID: 89003210
• Molecular Formula: C55H48O15
• Molecular Weight: 948.97 g/mol
• Exact Mass: 948.30
• IUPAC Name: [(2S,3R,6S)-3-[[(4aS,6R,8aR)-7,8-dibenzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methyloxan-2-yl]methyl benzoate
• SMILES: C[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](O[C@H]2O[C@H]3COC(c4ccccc4)O[C@H]3C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C55H48O15/c1-34-43(65-50(57)36-22-10-3-11-23-36)46(66-51(58)37-24-12-4-13-25-37)44(41(63-34)32-61-49(56)35-20-8-2-9-21-35)70-55-48(68-53(60)39-28-16-6-17-29-39)47(67-52(59)38-26-14-5-15-27-38)45-42(64-55)33-62-54(69-45)40-30-18-7-19-31-40/h2-31,34,41-48,54-55H,32-33H2,1H3/t34-,41-,42-,43?,44+,45+,46?,47?,48?,54?,55+/m0/s1
• InChIKey: JXNCHWDSSBEJHZ-BACKHLCLSA-N
• XLogP: 7.76
• TPSA: 177.65 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.97
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,6S)-3-[[(4aS,6R,8aR)-7,8-dibenzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methyloxan-2-yl]methyl benzoate?

The IUPAC name of [(2S,3R,6S)-3-[[(4aS,6R,8aR)-7,8-dibenzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methyloxan-2-yl]methyl benzoate (CID 89003210) is [(2S,3R,6S)-3-[[(4aS,6R,8aR)-7,8-dibenzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methyloxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2S,3R,6S)-3-[[(4aS,6R,8aR)-7,8-dibenzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methyloxan-2-yl]methyl benzoate?

The canonical SMILES for [(2S,3R,6S)-3-[[(4aS,6R,8aR)-7,8-dibenzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methyloxan-2-yl]methyl benzoate is C[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](O[C@H]2O[C@H]3COC(c4ccccc4)O[C@H]3C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.

What is the InChIKey of [(2S,3R,6S)-3-[[(4aS,6R,8aR)-7,8-dibenzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methyloxan-2-yl]methyl benzoate?

The InChIKey is JXNCHWDSSBEJHZ-BACKHLCLSA-N. The full InChI is InChI=1S/C55H48O15/c1-34-43(65-50(57)36-22-10-3-11-23-36)46(66-51(58)37-24-12-4-13-25-37)44(41(63-34)32-61-49(56)35-20-8-2-9-21-35)70-55-48(68-53(60)39-28-16-6-17-29-39)47(67-52(59)38-26-14-5-15-27-38)45-42(64-55)33-62-54(69-45)40-30-18-7-19-31-40/h2-31,34,41-48,54-55H,32-33H2,1H3/t34-,41-,42-,43?,44+,45+,46?,47?,48?,54?,55+/m0/s1.

What are the key properties of [(2S,3R,6S)-3-[[(4aS,6R,8aR)-7,8-dibenzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methyloxan-2-yl]methyl benzoate?

[(2S,3R,6S)-3-[[(4aS,6R,8aR)-7,8-dibenzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methyloxan-2-yl]methyl benzoate has a molecular weight of 948.97 g/mol, XLogP of 7.76, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,6S)-3-[[(4aS,6R,8aR)-7,8-dibenzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 89003210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).