(3S)-3-[tert-butyl(diphenyl)silyl]oxy-6-iodohexanoic acid

C22H29IO3Si — CID 134940913

IUPAC(3S)-3-[tert-butyl(diphenyl)silyl]oxy-6-iodohexanoic acid
SMILESCC(C)(C)[Si](O[C@@H](CCCI)CC(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H29IO3Si/c1-22(2,3)27(19-12-6-4-7-13-19,20-14-8-5-9-15-20)26-18(11-10-16-23)17-21(24)25/h4-9,12-15,18H,10-11,16-17H2,1-3H3,(H,24,25)/t18-/m0/s1
InChIKeyMRSDNZRPHCTTQL-SFHVURJKSA-N
MW496.46 g/mol
LogP4.62
Rot. Bonds9

About (3S)-3-[tert-butyl(diphenyl)silyl]oxy-6-iodohexanoic acid

(3S)-3-[tert-butyl(diphenyl)silyl]oxy-6-iodohexanoic acid (PubChem CID 134940913) has the molecular formula C22H29IO3Si and a molecular weight of 496.46 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(diphenyl)silyl]oxy-6-iodohexanoic acid.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(diphenyl)silyl]oxy-6-iodohexanoic acid
PubChem CID134940913
Molecular FormulaC22H29IO3Si
Molecular Weight496.46 g/mol
Exact Mass496.09
IUPAC Name(3S)-3-[tert-butyl(diphenyl)silyl]oxy-6-iodohexanoic acid
SMILESCC(C)(C)[Si](O[C@@H](CCCI)CC(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H29IO3Si/c1-22(2,3)27(19-12-6-4-7-13-19,20-14-8-5-9-15-20)26-18(11-10-16-23)17-21(24)25/h4-9,12-15,18H,10-11,16-17H2,1-3H3,(H,24,25)/t18-/m0/s1
InChIKeyMRSDNZRPHCTTQL-SFHVURJKSA-N
XLogP4.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(2S)-5-iodopentan-2-yl]oxy-diphenylsilane
CID 122389486
tert-butyl-(1-iodopentan-3-yloxy)-diphenylsilane
CID 11080903
10-[tert-butyl(diphenyl)silyl]oxynonadecanoic acid
CID 123768020
tert-butyl-pentan-3-yloxy-diphenylsilane
CID 58776136
[(2S)-2-[tert-butyl(diphenyl)silyl]oxytetradecyl] 2,2-dimethylpropanoate
CID 134839010
methyl 3-[tert-butyl(diphenyl)silyl]oxybutanoate;sulfane
CID 161259126
3-[tert-butyl(diphenyl)silyl]oxy-5-(2,3,4-trimethoxyphenyl)pentanoic acid;ethyl 3-[tert-butyl(diphenyl)silyl]oxy-5-(2,3,4-trimethoxyphenyl)pentanoate
CID 160785231
1,7-bis(4-bromophenyl)heptan-4-yloxy-tert-butyl-diphenylsilane
CID 19825362
tert-butyl-[(2R,4R)-1-iodo-2,6-dimethylheptan-4-yl]oxy-diphenylsilane
CID 25001335
methyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[chloro(methyl)phosphoryl]butanoate
CID 14750058
ethyl 3-[tert-butyl(diphenyl)silyl]oxy-4-cyanobutanoate
CID 11718177
tert-butyl-[(Z)-heptacos-19-en-10-yl]oxy-diphenylsilane
CID 140673619

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl(diphenyl)silyl]oxy-6-iodohexanoic acid?
The IUPAC name of (3S)-3-[tert-butyl(diphenyl)silyl]oxy-6-iodohexanoic acid (CID 134940913) is (3S)-3-[tert-butyl(diphenyl)silyl]oxy-6-iodohexanoic acid.
What is the SMILES notation for (3S)-3-[tert-butyl(diphenyl)silyl]oxy-6-iodohexanoic acid?
The canonical SMILES for (3S)-3-[tert-butyl(diphenyl)silyl]oxy-6-iodohexanoic acid is CC(C)(C)[Si](O[C@@H](CCCI)CC(=O)O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S)-3-[tert-butyl(diphenyl)silyl]oxy-6-iodohexanoic acid?
The InChIKey is MRSDNZRPHCTTQL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29IO3Si/c1-22(2,3)27(19-12-6-4-7-13-19,20-14-8-5-9-15-20)26-18(11-10-16-23)17-21(24)25/h4-9,12-15,18H,10-11,16-17H2,1-3H3,(H,24,25)/t18-/m0/s1.
What are the key properties of (3S)-3-[tert-butyl(diphenyl)silyl]oxy-6-iodohexanoic acid?
(3S)-3-[tert-butyl(diphenyl)silyl]oxy-6-iodohexanoic acid has a molecular weight of 496.46 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl(diphenyl)silyl]oxy-6-iodohexanoic acid is sourced from PubChem (CID 134940913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).