(4-methoxyphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-trimethylsilylpent-4-ynoate

C21H34O5Si2 — CID 10862764

IUPAC(4-methoxyphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-trimethylsilylpent-4-ynoate
SMILESCOc1ccc(OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C#C[Si](C)(C)C)cc1
InChIInChI=1S/C21H34O5Si2/c1-21(2,3)28(8,9)26-19(18(22)14-15-27(5,6)7)20(23)25-17-12-10-16(24-4)11-13-17/h10-13,18-19,22H,1-9H3/t18-,19-/m1/s1
InChIKeyCTUIINNKYKDOGU-RTBURBONSA-N
MW422.67 g/mol
LogP4.23
Rot. Bonds6

About (4-methoxyphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-trimethylsilylpent-4-ynoate

(4-methoxyphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-trimethylsilylpent-4-ynoate (PubChem CID 10862764) has the molecular formula C21H34O5Si2 and a molecular weight of 422.67 g/mol. Its IUPAC name is (4-methoxyphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-trimethylsilylpent-4-ynoate.

Molecular Properties

Compound Name(4-methoxyphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-trimethylsilylpent-4-ynoate
PubChem CID10862764
Molecular FormulaC21H34O5Si2
Molecular Weight422.67 g/mol
Exact Mass422.19
IUPAC Name(4-methoxyphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-trimethylsilylpent-4-ynoate
SMILESCOc1ccc(OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C#C[Si](C)(C)C)cc1
InChIInChI=1S/C21H34O5Si2/c1-21(2,3)28(8,9)26-19(18(22)14-15-27(5,6)7)20(23)25-17-12-10-16(24-4)11-13-17/h10-13,18-19,22H,1-9H3/t18-,19-/m1/s1
InChIKeyCTUIINNKYKDOGU-RTBURBONSA-N
XLogP4.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.67
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-methylpent-4-enoate
CID 24755019
(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylpent-1-yn-3-ol
CID 102314561
bis(4-methoxyphenyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 89106310
methyl (2S,3S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)propanoate
CID 122377254
(4-methoxyphenyl) (2S)-2-amino-3-methyl-3-sulfanylbutanoate
CID 54071151
(2,4,6-trimethylphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-4-methylpentanoate
CID 11785030
(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1,4-bis(4-methoxyphenyl)-2,3-dimethylbutan-1-one
CID 101444869
methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-2-phenylpropanoate
CID 11596486
(2S,3S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-trimethylsilylhex-5-yn-3-ol
CID 101162769
methyl (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-3-[(2R)-oxiran-2-yl]propanoate
CID 99772362
1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenyl-5-trimethylsilylpent-4-yn-2-ol
CID 10667277
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)acetonitrile
CID 11033169

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-trimethylsilylpent-4-ynoate?
The IUPAC name of (4-methoxyphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-trimethylsilylpent-4-ynoate (CID 10862764) is (4-methoxyphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-trimethylsilylpent-4-ynoate.
What is the SMILES notation for (4-methoxyphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-trimethylsilylpent-4-ynoate?
The canonical SMILES for (4-methoxyphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-trimethylsilylpent-4-ynoate is COc1ccc(OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C#C[Si](C)(C)C)cc1.
What is the InChIKey of (4-methoxyphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-trimethylsilylpent-4-ynoate?
The InChIKey is CTUIINNKYKDOGU-RTBURBONSA-N. The full InChI is InChI=1S/C21H34O5Si2/c1-21(2,3)28(8,9)26-19(18(22)14-15-27(5,6)7)20(23)25-17-12-10-16(24-4)11-13-17/h10-13,18-19,22H,1-9H3/t18-,19-/m1/s1.
What are the key properties of (4-methoxyphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-trimethylsilylpent-4-ynoate?
(4-methoxyphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-trimethylsilylpent-4-ynoate has a molecular weight of 422.67 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-trimethylsilylpent-4-ynoate is sourced from PubChem (CID 10862764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).