(2S)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-trimethylsilylpent-4-ynoic acid

C16H32O4Si2 — CID 87972498

IUPAC(2S)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-trimethylsilylpent-4-ynoic acid
SMILESC#CC([C@H](C(=O)O)[C@@H](O)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C
InChIInChI=1S/C16H32O4Si2/c1-10-13(21(5,6)7)14(15(18)19)12(17)11-20-22(8,9)16(2,3)4/h1,12-14,17H,11H2,2-9H3,(H,18,19)/t12-,13?,14+/m0/s1
InChIKeyKIZKLNGWAIEMRH-SMEJFCCLSA-N
MW344.60 g/mol
LogP3.41
Rot. Bonds7

About (2S)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-trimethylsilylpent-4-ynoic acid

(2S)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-trimethylsilylpent-4-ynoic acid (PubChem CID 87972498) has the molecular formula C16H32O4Si2 and a molecular weight of 344.60 g/mol. Its IUPAC name is (2S)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-trimethylsilylpent-4-ynoic acid.

Molecular Properties

Compound Name(2S)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-trimethylsilylpent-4-ynoic acid
PubChem CID87972498
Molecular FormulaC16H32O4Si2
Molecular Weight344.60 g/mol
Exact Mass344.18
IUPAC Name(2S)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-trimethylsilylpent-4-ynoic acid
SMILESC#CC([C@H](C(=O)O)[C@@H](O)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C
InChIInChI=1S/C16H32O4Si2/c1-10-13(21(5,6)7)14(15(18)19)12(17)11-20-22(8,9)16(2,3)4/h1,12-14,17H,11H2,2-9H3,(H,18,19)/t12-,13?,14+/m0/s1
InChIKeyKIZKLNGWAIEMRH-SMEJFCCLSA-N
XLogP3.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.60
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-yn-2-ol
CID 20848710
(2R,3R,4R,5R)-1,6-bis[[tert-butyl(dimethyl)silyl]oxy]hexane-2,3,4,5-tetrol
CID 11486689
(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoic acid
CID 87766399
1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-ol
CID 14336173
methyl (2R,3R)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutanoate
CID 134934318
tert-butyl-dimethyl-(2-methylbut-3-ynoxy)silane
CID 10584128
(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutan-2-one
CID 11672982
tert-butyl-(2-methoxybut-3-ynoxy)-dimethylsilane
CID 131742760
1-[tert-butyl(dimethyl)silyl]oxypropan-2-ol
CID 13175134
[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl] carbamate
CID 175506306
(2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobutane-1,3-diol
CID 102271148
(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-ol
CID 86606837

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-trimethylsilylpent-4-ynoic acid?
The IUPAC name of (2S)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-trimethylsilylpent-4-ynoic acid (CID 87972498) is (2S)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-trimethylsilylpent-4-ynoic acid.
What is the SMILES notation for (2S)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-trimethylsilylpent-4-ynoic acid?
The canonical SMILES for (2S)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-trimethylsilylpent-4-ynoic acid is C#CC([C@H](C(=O)O)[C@@H](O)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C.
What is the InChIKey of (2S)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-trimethylsilylpent-4-ynoic acid?
The InChIKey is KIZKLNGWAIEMRH-SMEJFCCLSA-N. The full InChI is InChI=1S/C16H32O4Si2/c1-10-13(21(5,6)7)14(15(18)19)12(17)11-20-22(8,9)16(2,3)4/h1,12-14,17H,11H2,2-9H3,(H,18,19)/t12-,13?,14+/m0/s1.
What are the key properties of (2S)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-trimethylsilylpent-4-ynoic acid?
(2S)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-trimethylsilylpent-4-ynoic acid has a molecular weight of 344.60 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-trimethylsilylpent-4-ynoic acid is sourced from PubChem (CID 87972498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).