[(4aR,6R,7R,8S,8aR)-6-[(2R,3R,4S,5R,6R)-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-diacetyloxy-2-(2-benzylsulfanylethyl)oxan-3-yl]oxy-7-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

C44H50ClNO15S — CID 10213142

About [(4aR,6R,7R,8S,8aR)-6-[(2R,3R,4S,5R,6R)-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-diacetyloxy-2-(2-benzylsulfanylethyl)oxan-3-yl]oxy-7-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

[(4aR,6R,7R,8S,8aR)-6-[(2R,3R,4S,5R,6R)-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-diacetyloxy-2-(2-benzylsulfanylethyl)oxan-3-yl]oxy-7-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (PubChem CID 10213142) has the molecular formula C44H50ClNO15S and a molecular weight of 900.40 g/mol. Its IUPAC name is [(4aR,6R,7R,8S,8aR)-6-[(2R,3R,4S,5R,6R)-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-diacetyloxy-2-(2-benzylsulfanylethyl)oxan-3-yl]oxy-7-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

Molecular Properties

• Compound Name: [(4aR,6R,7R,8S,8aR)-6-[(2R,3R,4S,5R,6R)-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-diacetyloxy-2-(2-benzylsulfanylethyl)oxan-3-yl]oxy-7-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
• PubChem CID: 10213142
• Molecular Formula: C44H50ClNO15S
• Molecular Weight: 900.40 g/mol
• Exact Mass: 899.26
• IUPAC Name: [(4aR,6R,7R,8S,8aR)-6-[(2R,3R,4S,5R,6R)-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-diacetyloxy-2-(2-benzylsulfanylethyl)oxan-3-yl]oxy-7-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
• SMILES: CC(=O)Nc1cc(CO[C@@H]2O[C@H](CCSCc3ccccc3)[C@@H](O[C@H]3O[C@@H]4COC(c5ccccc5)O[C@H]4[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)ccc1Cl
• InChI: InChI=1S/C44H50ClNO15S/c1-24(47)46-33-20-30(16-17-32(33)45)21-52-43-40(56-27(4)50)38(54-25(2)48)36(34(58-43)18-19-62-23-29-12-8-6-9-13-29)61-44-41(57-28(5)51)39(55-26(3)49)37-35(59-44)22-53-42(60-37)31-14-10-7-11-15-31/h6-17,20,34-44H,18-19,21-23H2,1-5H3,(H,46,47)/t34-,35-,36-,37-,38+,39+,40-,41-,42?,43-,44-/m1/s1
• InChIKey: HLMCUQUARSTUEH-WAKUYOQKSA-N
• XLogP: 5.81
• TPSA: 189.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.40
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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 [(4aR,6R,7R,8S,8aR)-6-[(2R,3R,4S,5R,6R)-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-diacetyloxy-2-(2-benzylsulfanylethyl)oxan-3-yl]oxy-7-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

The IUPAC name of [(4aR,6R,7R,8S,8aR)-6-[(2R,3R,4S,5R,6R)-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-diacetyloxy-2-(2-benzylsulfanylethyl)oxan-3-yl]oxy-7-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (CID 10213142) is [(4aR,6R,7R,8S,8aR)-6-[(2R,3R,4S,5R,6R)-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-diacetyloxy-2-(2-benzylsulfanylethyl)oxan-3-yl]oxy-7-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

What is the SMILES notation for [(4aR,6R,7R,8S,8aR)-6-[(2R,3R,4S,5R,6R)-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-diacetyloxy-2-(2-benzylsulfanylethyl)oxan-3-yl]oxy-7-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

The canonical SMILES for [(4aR,6R,7R,8S,8aR)-6-[(2R,3R,4S,5R,6R)-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-diacetyloxy-2-(2-benzylsulfanylethyl)oxan-3-yl]oxy-7-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is CC(=O)Nc1cc(CO[C@@H]2O[C@H](CCSCc3ccccc3)[C@@H](O[C@H]3O[C@@H]4COC(c5ccccc5)O[C@H]4[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)ccc1Cl.

What is the InChIKey of [(4aR,6R,7R,8S,8aR)-6-[(2R,3R,4S,5R,6R)-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-diacetyloxy-2-(2-benzylsulfanylethyl)oxan-3-yl]oxy-7-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

The InChIKey is HLMCUQUARSTUEH-WAKUYOQKSA-N. The full InChI is InChI=1S/C44H50ClNO15S/c1-24(47)46-33-20-30(16-17-32(33)45)21-52-43-40(56-27(4)50)38(54-25(2)48)36(34(58-43)18-19-62-23-29-12-8-6-9-13-29)61-44-41(57-28(5)51)39(55-26(3)49)37-35(59-44)22-53-42(60-37)31-14-10-7-11-15-31/h6-17,20,34-44H,18-19,21-23H2,1-5H3,(H,46,47)/t34-,35-,36-,37-,38+,39+,40-,41-,42?,43-,44-/m1/s1.

What are the key properties of [(4aR,6R,7R,8S,8aR)-6-[(2R,3R,4S,5R,6R)-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-diacetyloxy-2-(2-benzylsulfanylethyl)oxan-3-yl]oxy-7-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

[(4aR,6R,7R,8S,8aR)-6-[(2R,3R,4S,5R,6R)-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-diacetyloxy-2-(2-benzylsulfanylethyl)oxan-3-yl]oxy-7-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate has a molecular weight of 900.40 g/mol, XLogP of 5.81, 16 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6R,7R,8S,8aR)-6-[(2R,3R,4S,5R,6R)-6-[(3-acetamido-4-chlorophenyl)methoxy]-4,5-diacetyloxy-2-(2-benzylsulfanylethyl)oxan-3-yl]oxy-7-acetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is sourced from PubChem (CID 10213142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).