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

C46H50O13S — CID 130360668

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

[(6S,7S,8aS)-6-[(3R,6S)-4,5-dibenzoyloxy-2-(butoxymethyl)-6-ethylsulfanyloxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (PubChem CID 130360668) has the molecular formula C46H50O13S and a molecular weight of 842.96 g/mol. Its IUPAC name is [(6S,7S,8aS)-6-[(3R,6S)-4,5-dibenzoyloxy-2-(butoxymethyl)-6-ethylsulfanyloxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

Molecular Properties

• Compound Name: [(6S,7S,8aS)-6-[(3R,6S)-4,5-dibenzoyloxy-2-(butoxymethyl)-6-ethylsulfanyloxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
• PubChem CID: 130360668
• Molecular Formula: C46H50O13S
• Molecular Weight: 842.96 g/mol
• Exact Mass: 842.30
• IUPAC Name: [(6S,7S,8aS)-6-[(3R,6S)-4,5-dibenzoyloxy-2-(butoxymethyl)-6-ethylsulfanyloxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
• SMILES: CCCCOCC1O[C@@H](SCC)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@@H]1O[C@@H]1OC2COC(c3ccccc3)O[C@H]2C(O)[C@@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C46H50O13S/c1-3-5-26-51-27-33-37(39(56-42(49)30-20-12-7-13-21-30)40(46(54-33)60-4-2)57-43(50)31-22-14-8-15-23-31)59-45-38(55-41(48)29-18-10-6-11-19-29)35(47)36-34(53-45)28-52-44(58-36)32-24-16-9-17-25-32/h6-25,33-40,44-47H,3-5,26-28H2,1-2H3/t33?,34?,35?,36-,37-,38+,39?,40?,44?,45+,46+/m1/s1
• InChIKey: ITZGQQMDDFNKSB-VHTNNWIESA-N
• XLogP: 6.54
• TPSA: 154.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.96
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(6S,7S,8aS)-6-[(3R,6S)-4,5-dibenzoyloxy-2-(butoxymethyl)-6-ethylsulfanyloxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (CID 130360668) is [(6S,7S,8aS)-6-[(3R,6S)-4,5-dibenzoyloxy-2-(butoxymethyl)-6-ethylsulfanyloxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

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

The canonical SMILES for [(6S,7S,8aS)-6-[(3R,6S)-4,5-dibenzoyloxy-2-(butoxymethyl)-6-ethylsulfanyloxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is CCCCOCC1O[C@@H](SCC)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@@H]1O[C@@H]1OC2COC(c3ccccc3)O[C@H]2C(O)[C@@H]1OC(=O)c1ccccc1.

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

The InChIKey is ITZGQQMDDFNKSB-VHTNNWIESA-N. The full InChI is InChI=1S/C46H50O13S/c1-3-5-26-51-27-33-37(39(56-42(49)30-20-12-7-13-21-30)40(46(54-33)60-4-2)57-43(50)31-22-14-8-15-23-31)59-45-38(55-41(48)29-18-10-6-11-19-29)35(47)36-34(53-45)28-52-44(58-36)32-24-16-9-17-25-32/h6-25,33-40,44-47H,3-5,26-28H2,1-2H3/t33?,34?,35?,36-,37-,38+,39?,40?,44?,45+,46+/m1/s1.

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

[(6S,7S,8aS)-6-[(3R,6S)-4,5-dibenzoyloxy-2-(butoxymethyl)-6-ethylsulfanyloxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate has a molecular weight of 842.96 g/mol, XLogP of 6.54, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,7S,8aS)-6-[(3R,6S)-4,5-dibenzoyloxy-2-(butoxymethyl)-6-ethylsulfanyloxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is sourced from PubChem (CID 130360668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).