tert-butyl-[(Z,2S)-7-[(1S,2R,4S)-2-(iodomethyl)-4-(methoxymethoxy)cyclopentyl]hept-6-en-2-yl]oxy-dimethylsilane

C21H41IO3Si — CID 10929143

IUPACtert-butyl-[(Z,2S)-7-[(1S,2R,4S)-2-(iodomethyl)-4-(methoxymethoxy)cyclopentyl]hept-6-en-2-yl]oxy-dimethylsilane
SMILESCOCO[C@@H]1C[C@@H](CI)[C@H](/C=C\CCC[C@H](C)O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C21H41IO3Si/c1-17(25-26(6,7)21(2,3)4)11-9-8-10-12-18-13-20(24-16-23-5)14-19(18)15-22/h10,12,17-20H,8-9,11,13-16H2,1-7H3/b12-10-/t17-,18+,19-,20-/m0/s1
InChIKeyFYLPFCMIAAWCKC-VSGNYDIGSA-N
MW496.55 g/mol
LogP6.57
Rot. Bonds11

About tert-butyl-[(Z,2S)-7-[(1S,2R,4S)-2-(iodomethyl)-4-(methoxymethoxy)cyclopentyl]hept-6-en-2-yl]oxy-dimethylsilane

tert-butyl-[(Z,2S)-7-[(1S,2R,4S)-2-(iodomethyl)-4-(methoxymethoxy)cyclopentyl]hept-6-en-2-yl]oxy-dimethylsilane (PubChem CID 10929143) has the molecular formula C21H41IO3Si and a molecular weight of 496.55 g/mol. Its IUPAC name is tert-butyl-[(Z,2S)-7-[(1S,2R,4S)-2-(iodomethyl)-4-(methoxymethoxy)cyclopentyl]hept-6-en-2-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(Z,2S)-7-[(1S,2R,4S)-2-(iodomethyl)-4-(methoxymethoxy)cyclopentyl]hept-6-en-2-yl]oxy-dimethylsilane
PubChem CID10929143
Molecular FormulaC21H41IO3Si
Molecular Weight496.55 g/mol
Exact Mass496.19
IUPAC Nametert-butyl-[(Z,2S)-7-[(1S,2R,4S)-2-(iodomethyl)-4-(methoxymethoxy)cyclopentyl]hept-6-en-2-yl]oxy-dimethylsilane
SMILESCOCO[C@@H]1C[C@@H](CI)[C@H](/C=C\CCC[C@H](C)O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C21H41IO3Si/c1-17(25-26(6,7)21(2,3)4)11-9-8-10-12-18-13-20(24-16-23-5)14-19(18)15-22/h10,12,17-20H,8-9,11,13-16H2,1-7H3/b12-10-/t17-,18+,19-,20-/m0/s1
InChIKeyFYLPFCMIAAWCKC-VSGNYDIGSA-N
XLogP6.57
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(Z,2S)-7-[(1S,2R,4S)-2-(iodomethyl)-4-(methoxymethoxy)cyclopentyl]hept-6-en-2-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(Z,2S)-7-[(1S,2R,4S)-2-(iodomethyl)-4-(methoxymethoxy)cyclopentyl]hept-6-en-2-yl]oxy-dimethylsilane (CID 10929143) is tert-butyl-[(Z,2S)-7-[(1S,2R,4S)-2-(iodomethyl)-4-(methoxymethoxy)cyclopentyl]hept-6-en-2-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(Z,2S)-7-[(1S,2R,4S)-2-(iodomethyl)-4-(methoxymethoxy)cyclopentyl]hept-6-en-2-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(Z,2S)-7-[(1S,2R,4S)-2-(iodomethyl)-4-(methoxymethoxy)cyclopentyl]hept-6-en-2-yl]oxy-dimethylsilane is COCO[C@@H]1C[C@@H](CI)[C@H](/C=C\CCC[C@H](C)O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of tert-butyl-[(Z,2S)-7-[(1S,2R,4S)-2-(iodomethyl)-4-(methoxymethoxy)cyclopentyl]hept-6-en-2-yl]oxy-dimethylsilane?
The InChIKey is FYLPFCMIAAWCKC-VSGNYDIGSA-N. The full InChI is InChI=1S/C21H41IO3Si/c1-17(25-26(6,7)21(2,3)4)11-9-8-10-12-18-13-20(24-16-23-5)14-19(18)15-22/h10,12,17-20H,8-9,11,13-16H2,1-7H3/b12-10-/t17-,18+,19-,20-/m0/s1.
What are the key properties of tert-butyl-[(Z,2S)-7-[(1S,2R,4S)-2-(iodomethyl)-4-(methoxymethoxy)cyclopentyl]hept-6-en-2-yl]oxy-dimethylsilane?
tert-butyl-[(Z,2S)-7-[(1S,2R,4S)-2-(iodomethyl)-4-(methoxymethoxy)cyclopentyl]hept-6-en-2-yl]oxy-dimethylsilane has a molecular weight of 496.55 g/mol, XLogP of 6.57, 11 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-[(1S,2R,4S)-2-(iodomethyl)-4-(methoxymethoxy)cyclopentyl]hept-6-en-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 10929143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).