1-[(4S,6S)-6-[[(4R,6S)-6-[[(4S,6S)-6-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxynon-1-en-3-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-diethoxyphosphorylbutan-2-ol

C43H83O11PSi — CID 11814815

About 1-[(4S,6S)-6-[[(4R,6S)-6-[[(4S,6S)-6-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxynon-1-en-3-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-diethoxyphosphorylbutan-2-ol

1-[(4S,6S)-6-[[(4R,6S)-6-[[(4S,6S)-6-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxynon-1-en-3-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-diethoxyphosphorylbutan-2-ol (PubChem CID 11814815) has the molecular formula C43H83O11PSi and a molecular weight of 835.19 g/mol. Its IUPAC name is 1-[(4S,6S)-6-[[(4R,6S)-6-[[(4S,6S)-6-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxynon-1-en-3-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-diethoxyphosphorylbutan-2-ol.

Molecular Properties

• Compound Name: 1-[(4S,6S)-6-[[(4R,6S)-6-[[(4S,6S)-6-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxynon-1-en-3-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-diethoxyphosphorylbutan-2-ol
• PubChem CID: 11814815
• Molecular Formula: C43H83O11PSi
• Molecular Weight: 835.19 g/mol
• Exact Mass: 834.54
• IUPAC Name: 1-[(4S,6S)-6-[[(4R,6S)-6-[[(4S,6S)-6-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxynon-1-en-3-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-diethoxyphosphorylbutan-2-ol
• SMILES: C=C[C@@H]([C@@H]1C[C@H](C[C@@H]2C[C@H](C[C@@H]3C[C@H](CC(O)C(C)P(=O)(OCC)OCC)OC(C)(C)O3)OC(C)(C)O2)OC(C)(C)O1)[C@@H](CCCCC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C43H83O11PSi/c1-17-21-22-23-38(54-56(15,16)40(6,7)8)36(18-2)39-29-35(52-43(13,14)53-39)27-33-25-31(48-41(9,10)50-33)24-32-26-34(51-42(11,12)49-32)28-37(44)30(5)55(45,46-19-3)47-20-4/h18,30-39,44H,2,17,19-29H2,1,3-16H3/t30?,31-,32+,33-,34+,35-,36+,37?,38+,39-/m0/s1
• InChIKey: HFBAJZQGDKUCEY-BLXBIYLLSA-N
• XLogP: 10.68
• TPSA: 120.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.19
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,6S)-6-[[(4R,6S)-6-[[(4S,6S)-6-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxynon-1-en-3-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-diethoxyphosphorylbutan-2-ol?

The IUPAC name of 1-[(4S,6S)-6-[[(4R,6S)-6-[[(4S,6S)-6-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxynon-1-en-3-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-diethoxyphosphorylbutan-2-ol (CID 11814815) is 1-[(4S,6S)-6-[[(4R,6S)-6-[[(4S,6S)-6-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxynon-1-en-3-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-diethoxyphosphorylbutan-2-ol.

What is the SMILES notation for 1-[(4S,6S)-6-[[(4R,6S)-6-[[(4S,6S)-6-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxynon-1-en-3-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-diethoxyphosphorylbutan-2-ol?

The canonical SMILES for 1-[(4S,6S)-6-[[(4R,6S)-6-[[(4S,6S)-6-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxynon-1-en-3-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-diethoxyphosphorylbutan-2-ol is C=C[C@@H]([C@@H]1C[C@H](C[C@@H]2C[C@H](C[C@@H]3C[C@H](CC(O)C(C)P(=O)(OCC)OCC)OC(C)(C)O3)OC(C)(C)O2)OC(C)(C)O1)[C@@H](CCCCC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 1-[(4S,6S)-6-[[(4R,6S)-6-[[(4S,6S)-6-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxynon-1-en-3-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-diethoxyphosphorylbutan-2-ol?

The InChIKey is HFBAJZQGDKUCEY-BLXBIYLLSA-N. The full InChI is InChI=1S/C43H83O11PSi/c1-17-21-22-23-38(54-56(15,16)40(6,7)8)36(18-2)39-29-35(52-43(13,14)53-39)27-33-25-31(48-41(9,10)50-33)24-32-26-34(51-42(11,12)49-32)28-37(44)30(5)55(45,46-19-3)47-20-4/h18,30-39,44H,2,17,19-29H2,1,3-16H3/t30?,31-,32+,33-,34+,35-,36+,37?,38+,39-/m0/s1.

What are the key properties of 1-[(4S,6S)-6-[[(4R,6S)-6-[[(4S,6S)-6-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxynon-1-en-3-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-diethoxyphosphorylbutan-2-ol?

1-[(4S,6S)-6-[[(4R,6S)-6-[[(4S,6S)-6-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxynon-1-en-3-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-diethoxyphosphorylbutan-2-ol has a molecular weight of 835.19 g/mol, XLogP of 10.68, 21 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S,6S)-6-[[(4R,6S)-6-[[(4S,6S)-6-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxynon-1-en-3-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-diethoxyphosphorylbutan-2-ol is sourced from PubChem (CID 11814815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).