benzyl N-[6-[2-[5-ethyl-4-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3-methyloxolan-2-yl]oxy-3-hydroxy-4,6-dimethylcyclohexyl]oxy-8-methyl-2-phosphanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate

C41H66NO11P — CID 91371601

About benzyl N-[6-[2-[5-ethyl-4-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3-methyloxolan-2-yl]oxy-3-hydroxy-4,6-dimethylcyclohexyl]oxy-8-methyl-2-phosphanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate

benzyl N-[6-[2-[5-ethyl-4-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3-methyloxolan-2-yl]oxy-3-hydroxy-4,6-dimethylcyclohexyl]oxy-8-methyl-2-phosphanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate (PubChem CID 91371601) has the molecular formula C41H66NO11P and a molecular weight of 779.95 g/mol. Its IUPAC name is benzyl N-[6-[2-[5-ethyl-4-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3-methyloxolan-2-yl]oxy-3-hydroxy-4,6-dimethylcyclohexyl]oxy-8-methyl-2-phosphanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[6-[2-[5-ethyl-4-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3-methyloxolan-2-yl]oxy-3-hydroxy-4,6-dimethylcyclohexyl]oxy-8-methyl-2-phosphanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
• PubChem CID: 91371601
• Molecular Formula: C41H66NO11P
• Molecular Weight: 779.95 g/mol
• Exact Mass: 779.44
• IUPAC Name: benzyl N-[6-[2-[5-ethyl-4-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3-methyloxolan-2-yl]oxy-3-hydroxy-4,6-dimethylcyclohexyl]oxy-8-methyl-2-phosphanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
• SMILES: CCC1OC(OC2C(CC)OC(OC3C(O)C(C)CC(C)C3OC3OC4COC(P)OC4C(C)C3NC(=O)OCc3ccccc3)C2C)C(C)C(C)C1C
• InChI: InChI=1S/C41H66NO11P/c1-10-28-23(6)22(5)24(7)37(47-28)51-35-26(9)38(48-29(35)11-2)52-36-32(43)20(3)17-21(4)33(36)50-39-31(25(8)34-30(49-39)19-46-41(54)53-34)42-40(44)45-18-27-15-13-12-14-16-27/h12-16,20-26,28-39,41,43H,10-11,17-19,54H2,1-9H3,(H,42,44)
• InChIKey: NLEFCSBHXWXQKM-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 132.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.95
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-[2-[5-ethyl-4-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3-methyloxolan-2-yl]oxy-3-hydroxy-4,6-dimethylcyclohexyl]oxy-8-methyl-2-phosphanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?

The IUPAC name of benzyl N-[6-[2-[5-ethyl-4-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3-methyloxolan-2-yl]oxy-3-hydroxy-4,6-dimethylcyclohexyl]oxy-8-methyl-2-phosphanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate (CID 91371601) is benzyl N-[6-[2-[5-ethyl-4-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3-methyloxolan-2-yl]oxy-3-hydroxy-4,6-dimethylcyclohexyl]oxy-8-methyl-2-phosphanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate.

What is the SMILES notation for benzyl N-[6-[2-[5-ethyl-4-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3-methyloxolan-2-yl]oxy-3-hydroxy-4,6-dimethylcyclohexyl]oxy-8-methyl-2-phosphanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?

The canonical SMILES for benzyl N-[6-[2-[5-ethyl-4-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3-methyloxolan-2-yl]oxy-3-hydroxy-4,6-dimethylcyclohexyl]oxy-8-methyl-2-phosphanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate is CCC1OC(OC2C(CC)OC(OC3C(O)C(C)CC(C)C3OC3OC4COC(P)OC4C(C)C3NC(=O)OCc3ccccc3)C2C)C(C)C(C)C1C.

What is the InChIKey of benzyl N-[6-[2-[5-ethyl-4-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3-methyloxolan-2-yl]oxy-3-hydroxy-4,6-dimethylcyclohexyl]oxy-8-methyl-2-phosphanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?

The InChIKey is NLEFCSBHXWXQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H66NO11P/c1-10-28-23(6)22(5)24(7)37(47-28)51-35-26(9)38(48-29(35)11-2)52-36-32(43)20(3)17-21(4)33(36)50-39-31(25(8)34-30(49-39)19-46-41(54)53-34)42-40(44)45-18-27-15-13-12-14-16-27/h12-16,20-26,28-39,41,43H,10-11,17-19,54H2,1-9H3,(H,42,44).

What are the key properties of benzyl N-[6-[2-[5-ethyl-4-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3-methyloxolan-2-yl]oxy-3-hydroxy-4,6-dimethylcyclohexyl]oxy-8-methyl-2-phosphanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?

benzyl N-[6-[2-[5-ethyl-4-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3-methyloxolan-2-yl]oxy-3-hydroxy-4,6-dimethylcyclohexyl]oxy-8-methyl-2-phosphanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate has a molecular weight of 779.95 g/mol, XLogP of 6.22, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[6-[2-[5-ethyl-4-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3-methyloxolan-2-yl]oxy-3-hydroxy-4,6-dimethylcyclohexyl]oxy-8-methyl-2-phosphanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate is sourced from PubChem (CID 91371601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).