[(E,3S,4S)-6-[(4R,6R)-6-[[(4R,6S)-6-[[(4S,6R)-6-[[(4R,6R)-6-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-en-2-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]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-yl] 2-diethoxyphosphorylacetate

C53H96IO14PSi — CID 177405611

IUPAC[(E,3S,4S)-6-[(4R,6R)-6-[[(4R,6S)-6-[[(4S,6R)-6-[[(4R,6R)-6-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-en-2-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]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-yl] 2-diethoxyphosphorylacetate
SMILESCCOP(=O)(CC(=O)O[C@@H](C(C)C)[C@@H](C)/C=C/[C@H]1C[C@@H](C[C@H]2C[C@@H](C[C@@H]3C[C@H](C[C@@H]4C[C@H]([C@@H](C)[C@H](C/C=C/I)O[Si](C)(C)C(C)(C)C)OC(C)(C)O4)OC(C)(C)O3)OC(C)(C)O2)OC(C)(C)O1)OCC
InChIInChI=1S/C53H96IO14PSi/c1-20-57-69(56,58-21-2)34-47(55)59-48(35(3)4)36(5)24-25-38-27-39(61-50(10,11)60-38)28-40-29-41(63-51(12,13)62-40)30-42-31-43(65-52(14,15)64-42)32-44-33-46(67-53(16,17)66-44)37(6)45(23-22-26-54)68-70(18,19)49(7,8)9/h22,24-26,35-46,48H,20-21,23,27-34H2,1-19H3/b25-24+,26-22+/t36-,37-,38-,39-,40-,41-,42+,43+,44+,45-,46+,48-/m0/s1
InChIKeyYNXABWWTMFZNAW-JBRAKZBBSA-N
MW1143.30 g/mol
LogP13.19
Rot. Bonds23

About [(E,3S,4S)-6-[(4R,6R)-6-[[(4R,6S)-6-[[(4S,6R)-6-[[(4R,6R)-6-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-en-2-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]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-yl] 2-diethoxyphosphorylacetate

[(E,3S,4S)-6-[(4R,6R)-6-[[(4R,6S)-6-[[(4S,6R)-6-[[(4R,6R)-6-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-en-2-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]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-yl] 2-diethoxyphosphorylacetate (PubChem CID 177405611) has the molecular formula C53H96IO14PSi and a molecular weight of 1143.30 g/mol. Its IUPAC name is [(E,3S,4S)-6-[(4R,6R)-6-[[(4R,6S)-6-[[(4S,6R)-6-[[(4R,6R)-6-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-en-2-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]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-yl] 2-diethoxyphosphorylacetate.

Molecular Properties

Compound Name[(E,3S,4S)-6-[(4R,6R)-6-[[(4R,6S)-6-[[(4S,6R)-6-[[(4R,6R)-6-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-en-2-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]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-yl] 2-diethoxyphosphorylacetate
PubChem CID177405611
Molecular FormulaC53H96IO14PSi
Molecular Weight1143.30 g/mol
Exact Mass1142.54
IUPAC Name[(E,3S,4S)-6-[(4R,6R)-6-[[(4R,6S)-6-[[(4S,6R)-6-[[(4R,6R)-6-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-en-2-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]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-yl] 2-diethoxyphosphorylacetate
SMILESCCOP(=O)(CC(=O)O[C@@H](C(C)C)[C@@H](C)/C=C/[C@H]1C[C@@H](C[C@H]2C[C@@H](C[C@@H]3C[C@H](C[C@@H]4C[C@H]([C@@H](C)[C@H](C/C=C/I)O[Si](C)(C)C(C)(C)C)OC(C)(C)O4)OC(C)(C)O3)OC(C)(C)O2)OC(C)(C)O1)OCC
InChIInChI=1S/C53H96IO14PSi/c1-20-57-69(56,58-21-2)34-47(55)59-48(35(3)4)36(5)24-25-38-27-39(61-50(10,11)60-38)28-40-29-41(63-51(12,13)62-40)30-42-31-43(65-52(14,15)64-42)32-44-33-46(67-53(16,17)66-44)37(6)45(23-22-26-54)68-70(18,19)49(7,8)9/h22,24-26,35-46,48H,20-21,23,27-34H2,1-19H3/b25-24+,26-22+/t36-,37-,38-,39-,40-,41-,42+,43+,44+,45-,46+,48-/m0/s1
InChIKeyYNXABWWTMFZNAW-JBRAKZBBSA-N
XLogP13.19
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.30
LogP ≤ 513.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(E,3S,4S)-6-[(4R,6R)-6-[[(4R,6S)-6-[[(4S,6R)-6-[[(4R,6R)-6-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-en-2-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]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-yl] 2-diethoxyphosphorylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E,3S,4S)-6-[(4R,6R)-6-[[(4R,6S)-6-[[(4S,6R)-6-[[(4R,6R)-6-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-en-2-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]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-yl] 2-diethoxyphosphorylacetate?
The IUPAC name of [(E,3S,4S)-6-[(4R,6R)-6-[[(4R,6S)-6-[[(4S,6R)-6-[[(4R,6R)-6-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-en-2-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]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-yl] 2-diethoxyphosphorylacetate (CID 177405611) is [(E,3S,4S)-6-[(4R,6R)-6-[[(4R,6S)-6-[[(4S,6R)-6-[[(4R,6R)-6-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-en-2-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]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-yl] 2-diethoxyphosphorylacetate.
What is the SMILES notation for [(E,3S,4S)-6-[(4R,6R)-6-[[(4R,6S)-6-[[(4S,6R)-6-[[(4R,6R)-6-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-en-2-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]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-yl] 2-diethoxyphosphorylacetate?
The canonical SMILES for [(E,3S,4S)-6-[(4R,6R)-6-[[(4R,6S)-6-[[(4S,6R)-6-[[(4R,6R)-6-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-en-2-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]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-yl] 2-diethoxyphosphorylacetate is CCOP(=O)(CC(=O)O[C@@H](C(C)C)[C@@H](C)/C=C/[C@H]1C[C@@H](C[C@H]2C[C@@H](C[C@@H]3C[C@H](C[C@@H]4C[C@H]([C@@H](C)[C@H](C/C=C/I)O[Si](C)(C)C(C)(C)C)OC(C)(C)O4)OC(C)(C)O3)OC(C)(C)O2)OC(C)(C)O1)OCC.
What is the InChIKey of [(E,3S,4S)-6-[(4R,6R)-6-[[(4R,6S)-6-[[(4S,6R)-6-[[(4R,6R)-6-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-en-2-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]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-yl] 2-diethoxyphosphorylacetate?
The InChIKey is YNXABWWTMFZNAW-JBRAKZBBSA-N. The full InChI is InChI=1S/C53H96IO14PSi/c1-20-57-69(56,58-21-2)34-47(55)59-48(35(3)4)36(5)24-25-38-27-39(61-50(10,11)60-38)28-40-29-41(63-51(12,13)62-40)30-42-31-43(65-52(14,15)64-42)32-44-33-46(67-53(16,17)66-44)37(6)45(23-22-26-54)68-70(18,19)49(7,8)9/h22,24-26,35-46,48H,20-21,23,27-34H2,1-19H3/b25-24+,26-22+/t36-,37-,38-,39-,40-,41-,42+,43+,44+,45-,46+,48-/m0/s1.
What are the key properties of [(E,3S,4S)-6-[(4R,6R)-6-[[(4R,6S)-6-[[(4S,6R)-6-[[(4R,6R)-6-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-en-2-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]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-yl] 2-diethoxyphosphorylacetate?
[(E,3S,4S)-6-[(4R,6R)-6-[[(4R,6S)-6-[[(4S,6R)-6-[[(4R,6R)-6-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-en-2-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]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-yl] 2-diethoxyphosphorylacetate has a molecular weight of 1143.30 g/mol, XLogP of 13.19, 23 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S,4S)-6-[(4R,6R)-6-[[(4R,6S)-6-[[(4S,6R)-6-[[(4R,6R)-6-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-en-2-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]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethylhex-5-en-3-yl] 2-diethoxyphosphorylacetate is sourced from PubChem (CID 177405611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).