[(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] 2-diethoxyphosphorylacetate

C31H56IO7PSi — CID 71723043

IUPAC[(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] 2-diethoxyphosphorylacetate
SMILESCC#C/C=C(\C)[C@H](C[C@H](OC(=O)CP(=O)(OCC)OCC)[C@H](C)[C@@H](OC)/C(C)=C/I)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H56IO7PSi/c1-14-17-18-25(10)28(39-41(22(4)5,23(6)7)24(8)9)19-29(27(12)31(35-13)26(11)20-32)38-30(33)21-40(34,36-15-2)37-16-3/h18,20,22-24,27-29,31H,15-16,19,21H2,1-13H3/b25-18+,26-20+/t27-,28-,29-,31-/m0/s1
InChIKeyWZOFXYAGIVQEDZ-TWECBAFZSA-N
MW726.75 g/mol
LogP9.07
Rot. Bonds19

About [(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] 2-diethoxyphosphorylacetate

[(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] 2-diethoxyphosphorylacetate (PubChem CID 71723043) has the molecular formula C31H56IO7PSi and a molecular weight of 726.75 g/mol. Its IUPAC name is [(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] 2-diethoxyphosphorylacetate.

Molecular Properties

Compound Name[(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] 2-diethoxyphosphorylacetate
PubChem CID71723043
Molecular FormulaC31H56IO7PSi
Molecular Weight726.75 g/mol
Exact Mass726.26
IUPAC Name[(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] 2-diethoxyphosphorylacetate
SMILESCC#C/C=C(\C)[C@H](C[C@H](OC(=O)CP(=O)(OCC)OCC)[C@H](C)[C@@H](OC)/C(C)=C/I)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H56IO7PSi/c1-14-17-18-25(10)28(39-41(22(4)5,23(6)7)24(8)9)19-29(27(12)31(35-13)26(11)20-32)38-30(33)21-40(34,36-15-2)37-16-3/h18,20,22-24,27-29,31H,15-16,19,21H2,1-13H3/b25-18+,26-20+/t27-,28-,29-,31-/m0/s1
InChIKeyWZOFXYAGIVQEDZ-TWECBAFZSA-N
XLogP9.07
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.75
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] 2-diethoxyphosphorylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] 2-diethoxyphosphorylacetate?
The IUPAC name of [(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] 2-diethoxyphosphorylacetate (CID 71723043) is [(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] 2-diethoxyphosphorylacetate.
What is the SMILES notation for [(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] 2-diethoxyphosphorylacetate?
The canonical SMILES for [(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] 2-diethoxyphosphorylacetate is CC#C/C=C(\C)[C@H](C[C@H](OC(=O)CP(=O)(OCC)OCC)[C@H](C)[C@@H](OC)/C(C)=C/I)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] 2-diethoxyphosphorylacetate?
The InChIKey is WZOFXYAGIVQEDZ-TWECBAFZSA-N. The full InChI is InChI=1S/C31H56IO7PSi/c1-14-17-18-25(10)28(39-41(22(4)5,23(6)7)24(8)9)19-29(27(12)31(35-13)26(11)20-32)38-30(33)21-40(34,36-15-2)37-16-3/h18,20,22-24,27-29,31H,15-16,19,21H2,1-13H3/b25-18+,26-20+/t27-,28-,29-,31-/m0/s1.
What are the key properties of [(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] 2-diethoxyphosphorylacetate?
[(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] 2-diethoxyphosphorylacetate has a molecular weight of 726.75 g/mol, XLogP of 9.07, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] 2-diethoxyphosphorylacetate is sourced from PubChem (CID 71723043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).