2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6-hydroxy-8-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate

C34H54Cl3NO9 — CID 91340873

About 2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6-hydroxy-8-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate

2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6-hydroxy-8-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate (PubChem CID 91340873) has the molecular formula C34H54Cl3NO9 and a molecular weight of 727.16 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6-hydroxy-8-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6-hydroxy-8-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
• PubChem CID: 91340873
• Molecular Formula: C34H54Cl3NO9
• Molecular Weight: 727.16 g/mol
• Exact Mass: 725.29
• IUPAC Name: 2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6-hydroxy-8-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
• SMILES: CCCCCCCCCCC[C@H](CCO[C@@H]1[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](O)O[C@@H]2COC(C)(C)O[C@@H]12)OCc1ccc(OC)cc1
• InChI: InChI=1S/C34H54Cl3NO9/c1-5-6-7-8-9-10-11-12-13-14-26(43-21-24-15-17-25(41-4)18-16-24)19-20-42-30-28(38-32(40)44-23-34(35,36)37)31(39)46-27-22-45-33(2,3)47-29(27)30/h15-18,26-31,39H,5-14,19-23H2,1-4H3,(H,38,40)/t26-,27-,28-,29-,30-,31+/m1/s1
• InChIKey: BCKWIRDXDOWRQV-NHMJYFFGSA-N
• XLogP: 7.61
• TPSA: 113.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.16
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6-hydroxy-8-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?

The IUPAC name of 2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6-hydroxy-8-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate (CID 91340873) is 2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6-hydroxy-8-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate.

What is the SMILES notation for 2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6-hydroxy-8-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?

The canonical SMILES for 2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6-hydroxy-8-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate is CCCCCCCCCCC[C@H](CCO[C@@H]1[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](O)O[C@@H]2COC(C)(C)O[C@@H]12)OCc1ccc(OC)cc1.

What is the InChIKey of 2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6-hydroxy-8-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?

The InChIKey is BCKWIRDXDOWRQV-NHMJYFFGSA-N. The full InChI is InChI=1S/C34H54Cl3NO9/c1-5-6-7-8-9-10-11-12-13-14-26(43-21-24-15-17-25(41-4)18-16-24)19-20-42-30-28(38-32(40)44-23-34(35,36)37)31(39)46-27-22-45-33(2,3)47-29(27)30/h15-18,26-31,39H,5-14,19-23H2,1-4H3,(H,38,40)/t26-,27-,28-,29-,30-,31+/m1/s1.

What are the key properties of 2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6-hydroxy-8-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?

2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6-hydroxy-8-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate has a molecular weight of 727.16 g/mol, XLogP of 7.61, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-6-hydroxy-8-[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate is sourced from PubChem (CID 91340873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).