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

C47H42O14 — CID 100949023

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

[(2S,3S,4R,5R,6S)-6-[[(4aR,7R,8S,8aR)-7-benzoyloxy-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate (PubChem CID 100949023) has the molecular formula C47H42O14 and a molecular weight of 830.84 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-6-[[(4aR,7R,8S,8aR)-7-benzoyloxy-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R,6S)-6-[[(4aR,7R,8S,8aR)-7-benzoyloxy-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate
• PubChem CID: 100949023
• Molecular Formula: C47H42O14
• Molecular Weight: 830.84 g/mol
• Exact Mass: 830.26
• IUPAC Name: [(2S,3S,4R,5R,6S)-6-[[(4aR,7R,8S,8aR)-7-benzoyloxy-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate
• SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H]3OC(c4ccccc4)OC[C@H]3OC(O)[C@@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C47H42O14/c1-28-35(56-41(48)29-17-7-2-8-18-29)37(57-42(49)30-19-9-3-10-20-30)40(59-44(51)32-23-13-5-14-24-32)47(54-28)61-38-36-34(27-53-46(60-36)33-25-15-6-16-26-33)55-45(52)39(38)58-43(50)31-21-11-4-12-22-31/h2-26,28,34-40,45-47,52H,27H2,1H3/t28-,34+,35-,36+,37+,38-,39+,40+,45?,46?,47-/m0/s1
• InChIKey: RCCUUUWKNIZTGP-IQKRYQGOSA-N
• XLogP: 5.85
• TPSA: 171.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.84
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3S,4R,5R,6S)-6-[[(4aR,7R,8S,8aR)-7-benzoyloxy-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate (CID 100949023) is [(2S,3S,4R,5R,6S)-6-[[(4aR,7R,8S,8aR)-7-benzoyloxy-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate.

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

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

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

The InChIKey is RCCUUUWKNIZTGP-IQKRYQGOSA-N. The full InChI is InChI=1S/C47H42O14/c1-28-35(56-41(48)29-17-7-2-8-18-29)37(57-42(49)30-19-9-3-10-20-30)40(59-44(51)32-23-13-5-14-24-32)47(54-28)61-38-36-34(27-53-46(60-36)33-25-15-6-16-26-33)55-45(52)39(38)58-43(50)31-21-11-4-12-22-31/h2-26,28,34-40,45-47,52H,27H2,1H3/t28-,34+,35-,36+,37+,38-,39+,40+,45?,46?,47-/m0/s1.

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

[(2S,3S,4R,5R,6S)-6-[[(4aR,7R,8S,8aR)-7-benzoyloxy-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate has a molecular weight of 830.84 g/mol, XLogP of 5.85, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R,6S)-6-[[(4aR,7R,8S,8aR)-7-benzoyloxy-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate is sourced from PubChem (CID 100949023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).