tert-butyl-[(Z,2S)-7-(1,3-dioxolan-2-yl)-4-iodo-1-[(1R)-4-methyl-7-methylidenecyclohept-3-en-1-yl]hept-3-en-2-yl]oxy-dimethylsilane

C25H43IO3Si — CID 10929649

IUPACtert-butyl-[(Z,2S)-7-(1,3-dioxolan-2-yl)-4-iodo-1-[(1R)-4-methyl-7-methylidenecyclohept-3-en-1-yl]hept-3-en-2-yl]oxy-dimethylsilane
SMILESC=C1CCC(C)=CC[C@@H]1C[C@@H](/C=C(\I)CCCC1OCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H43IO3Si/c1-19-11-13-20(2)21(14-12-19)17-23(29-30(6,7)25(3,4)5)18-22(26)9-8-10-24-27-15-16-28-24/h12,18,21,23-24H,2,8-11,13-17H2,1,3-7H3/b22-18-/t21-,23+/m1/s1
InChIKeyJHUTWKNUFNFRGH-WKHBMQPXSA-N
MW546.61 g/mol
LogP7.93
Rot. Bonds9

About tert-butyl-[(Z,2S)-7-(1,3-dioxolan-2-yl)-4-iodo-1-[(1R)-4-methyl-7-methylidenecyclohept-3-en-1-yl]hept-3-en-2-yl]oxy-dimethylsilane

tert-butyl-[(Z,2S)-7-(1,3-dioxolan-2-yl)-4-iodo-1-[(1R)-4-methyl-7-methylidenecyclohept-3-en-1-yl]hept-3-en-2-yl]oxy-dimethylsilane (PubChem CID 10929649) has the molecular formula C25H43IO3Si and a molecular weight of 546.61 g/mol. Its IUPAC name is tert-butyl-[(Z,2S)-7-(1,3-dioxolan-2-yl)-4-iodo-1-[(1R)-4-methyl-7-methylidenecyclohept-3-en-1-yl]hept-3-en-2-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(Z,2S)-7-(1,3-dioxolan-2-yl)-4-iodo-1-[(1R)-4-methyl-7-methylidenecyclohept-3-en-1-yl]hept-3-en-2-yl]oxy-dimethylsilane
PubChem CID10929649
Molecular FormulaC25H43IO3Si
Molecular Weight546.61 g/mol
Exact Mass546.20
IUPAC Nametert-butyl-[(Z,2S)-7-(1,3-dioxolan-2-yl)-4-iodo-1-[(1R)-4-methyl-7-methylidenecyclohept-3-en-1-yl]hept-3-en-2-yl]oxy-dimethylsilane
SMILESC=C1CCC(C)=CC[C@@H]1C[C@@H](/C=C(\I)CCCC1OCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H43IO3Si/c1-19-11-13-20(2)21(14-12-19)17-23(29-30(6,7)25(3,4)5)18-22(26)9-8-10-24-27-15-16-28-24/h12,18,21,23-24H,2,8-11,13-17H2,1,3-7H3/b22-18-/t21-,23+/m1/s1
InChIKeyJHUTWKNUFNFRGH-WKHBMQPXSA-N
XLogP7.93
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.61
LogP ≤ 57.93
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 tert-butyl-[(Z,2S)-7-(1,3-dioxolan-2-yl)-4-iodo-1-[(1R)-4-methyl-7-methylidenecyclohept-3-en-1-yl]hept-3-en-2-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(Z,2S)-7-(1,3-dioxolan-2-yl)-4-iodo-1-[(1R)-4-methyl-7-methylidenecyclohept-3-en-1-yl]hept-3-en-2-yl]oxy-dimethylsilane (CID 10929649) is tert-butyl-[(Z,2S)-7-(1,3-dioxolan-2-yl)-4-iodo-1-[(1R)-4-methyl-7-methylidenecyclohept-3-en-1-yl]hept-3-en-2-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(Z,2S)-7-(1,3-dioxolan-2-yl)-4-iodo-1-[(1R)-4-methyl-7-methylidenecyclohept-3-en-1-yl]hept-3-en-2-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(Z,2S)-7-(1,3-dioxolan-2-yl)-4-iodo-1-[(1R)-4-methyl-7-methylidenecyclohept-3-en-1-yl]hept-3-en-2-yl]oxy-dimethylsilane is C=C1CCC(C)=CC[C@@H]1C[C@@H](/C=C(\I)CCCC1OCCO1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(Z,2S)-7-(1,3-dioxolan-2-yl)-4-iodo-1-[(1R)-4-methyl-7-methylidenecyclohept-3-en-1-yl]hept-3-en-2-yl]oxy-dimethylsilane?
The InChIKey is JHUTWKNUFNFRGH-WKHBMQPXSA-N. The full InChI is InChI=1S/C25H43IO3Si/c1-19-11-13-20(2)21(14-12-19)17-23(29-30(6,7)25(3,4)5)18-22(26)9-8-10-24-27-15-16-28-24/h12,18,21,23-24H,2,8-11,13-17H2,1,3-7H3/b22-18-/t21-,23+/m1/s1.
What are the key properties of tert-butyl-[(Z,2S)-7-(1,3-dioxolan-2-yl)-4-iodo-1-[(1R)-4-methyl-7-methylidenecyclohept-3-en-1-yl]hept-3-en-2-yl]oxy-dimethylsilane?
tert-butyl-[(Z,2S)-7-(1,3-dioxolan-2-yl)-4-iodo-1-[(1R)-4-methyl-7-methylidenecyclohept-3-en-1-yl]hept-3-en-2-yl]oxy-dimethylsilane has a molecular weight of 546.61 g/mol, XLogP of 7.93, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(Z,2S)-7-(1,3-dioxolan-2-yl)-4-iodo-1-[(1R)-4-methyl-7-methylidenecyclohept-3-en-1-yl]hept-3-en-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 10929649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).