[(Z,2S)-2-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-5-iodo-6-methylhept-4-enoxy]-triethylsilane

C25H45IO3Si — CID 72793116

IUPAC[(Z,2S)-2-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-5-iodo-6-methylhept-4-enoxy]-triethylsilane
SMILESCC[Si](CC)(CC)OC[C@@H](C/C=C(\I)C(C)C)C1=CCC2(CC1)OCC(C)(C)CO2
InChIInChI=1S/C25H45IO3Si/c1-8-30(9-2,10-3)29-17-22(11-12-23(26)20(4)5)21-13-15-25(16-14-21)27-18-24(6,7)19-28-25/h12-13,20,22H,8-11,14-19H2,1-7H3/b23-12-/t22-/m1/s1
InChIKeyMGMSOVFNPYDKEK-VPZZMXQWSA-N
MW548.62 g/mol
LogP7.87
Rot. Bonds10

About [(Z,2S)-2-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-5-iodo-6-methylhept-4-enoxy]-triethylsilane

[(Z,2S)-2-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-5-iodo-6-methylhept-4-enoxy]-triethylsilane (PubChem CID 72793116) has the molecular formula C25H45IO3Si and a molecular weight of 548.62 g/mol. Its IUPAC name is [(Z,2S)-2-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-5-iodo-6-methylhept-4-enoxy]-triethylsilane.

Molecular Properties

Compound Name[(Z,2S)-2-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-5-iodo-6-methylhept-4-enoxy]-triethylsilane
PubChem CID72793116
Molecular FormulaC25H45IO3Si
Molecular Weight548.62 g/mol
Exact Mass548.22
IUPAC Name[(Z,2S)-2-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-5-iodo-6-methylhept-4-enoxy]-triethylsilane
SMILESCC[Si](CC)(CC)OC[C@@H](C/C=C(\I)C(C)C)C1=CCC2(CC1)OCC(C)(C)CO2
InChIInChI=1S/C25H45IO3Si/c1-8-30(9-2,10-3)29-17-22(11-12-23(26)20(4)5)21-13-15-25(16-14-21)27-18-24(6,7)19-28-25/h12-13,20,22H,8-11,14-19H2,1-7H3/b23-12-/t22-/m1/s1
InChIKeyMGMSOVFNPYDKEK-VPZZMXQWSA-N
XLogP7.87
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-2-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-5-iodo-6-methylhept-4-enoxy]-triethylsilane?
The IUPAC name of [(Z,2S)-2-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-5-iodo-6-methylhept-4-enoxy]-triethylsilane (CID 72793116) is [(Z,2S)-2-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-5-iodo-6-methylhept-4-enoxy]-triethylsilane.
What is the SMILES notation for [(Z,2S)-2-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-5-iodo-6-methylhept-4-enoxy]-triethylsilane?
The canonical SMILES for [(Z,2S)-2-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-5-iodo-6-methylhept-4-enoxy]-triethylsilane is CC[Si](CC)(CC)OC[C@@H](C/C=C(\I)C(C)C)C1=CCC2(CC1)OCC(C)(C)CO2.
What is the InChIKey of [(Z,2S)-2-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-5-iodo-6-methylhept-4-enoxy]-triethylsilane?
The InChIKey is MGMSOVFNPYDKEK-VPZZMXQWSA-N. The full InChI is InChI=1S/C25H45IO3Si/c1-8-30(9-2,10-3)29-17-22(11-12-23(26)20(4)5)21-13-15-25(16-14-21)27-18-24(6,7)19-28-25/h12-13,20,22H,8-11,14-19H2,1-7H3/b23-12-/t22-/m1/s1.
What are the key properties of [(Z,2S)-2-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-5-iodo-6-methylhept-4-enoxy]-triethylsilane?
[(Z,2S)-2-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-5-iodo-6-methylhept-4-enoxy]-triethylsilane has a molecular weight of 548.62 g/mol, XLogP of 7.87, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S)-2-(3,3-dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)-5-iodo-6-methylhept-4-enoxy]-triethylsilane is sourced from PubChem (CID 72793116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).