[(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-2-methyl-2-(4-methylpent-3-enyl)cyclopentyl] acetate

C22H38O3Si — CID 138982783

IUPAC[(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-2-methyl-2-(4-methylpent-3-enyl)cyclopentyl] acetate
SMILESC#C[C@]1(OC(C)=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)CCC=C(C)C
InChIInChI=1S/C22H38O3Si/c1-11-22(24-18(4)23)16-14-19(25-26(9,10)20(5,6)7)21(22,8)15-12-13-17(2)3/h1,13,19H,12,14-16H2,2-10H3/t19-,21+,22-/m0/s1
InChIKeyVJOWQBUTUVXQRA-NNWRFLSQSA-N
MW378.63 g/mol
LogP5.86
Rot. Bonds6

About [(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-2-methyl-2-(4-methylpent-3-enyl)cyclopentyl] acetate

[(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-2-methyl-2-(4-methylpent-3-enyl)cyclopentyl] acetate (PubChem CID 138982783) has the molecular formula C22H38O3Si and a molecular weight of 378.63 g/mol. Its IUPAC name is [(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-2-methyl-2-(4-methylpent-3-enyl)cyclopentyl] acetate.

Molecular Properties

Compound Name[(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-2-methyl-2-(4-methylpent-3-enyl)cyclopentyl] acetate
PubChem CID138982783
Molecular FormulaC22H38O3Si
Molecular Weight378.63 g/mol
Exact Mass378.26
IUPAC Name[(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-2-methyl-2-(4-methylpent-3-enyl)cyclopentyl] acetate
SMILESC#C[C@]1(OC(C)=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)CCC=C(C)C
InChIInChI=1S/C22H38O3Si/c1-11-22(24-18(4)23)16-14-19(25-26(9,10)20(5,6)7)21(22,8)15-12-13-17(2)3/h1,13,19H,12,14-16H2,2-10H3/t19-,21+,22-/m0/s1
InChIKeyVJOWQBUTUVXQRA-NNWRFLSQSA-N
XLogP5.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.63
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(1R,4aR,5S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoate
CID 11431500
methyl (1S,1'S,5R)-6'-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1'-(4-methylpent-3-enyl)-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,2'-bicyclo[2.2.2]octane]-1-carboxylate
CID 134948450
tert-butyl-dimethyl-[[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methoxy]silane
CID 14494226
tert-butyl-dimethyl-[(6E)-3,7,11-trimethyldodeca-6,10-dien-1-yn-3-yl]oxysilane
CID 101181765
[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate
CID 15168730
(4R,5R,9R)-4-[tert-butyl(dimethyl)silyl]oxyspiro[4.4]nonane-9-carboxylic acid
CID 11779460
[(2R,3S,5R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-cyano-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
CID 11744036
tert-butyl-dimethyl-[[(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]silane
CID 15929002
[(1R,2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl] acetate
CID 177473413
(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one
CID 10755508
[3-[tert-butyl(dimethyl)silyl]oxy-1-ethynylcyclobutyl] carbamate
CID 175168819
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenyl-2,2-dimethylcyclohexan-1-ol
CID 101333022

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-2-methyl-2-(4-methylpent-3-enyl)cyclopentyl] acetate?
The IUPAC name of [(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-2-methyl-2-(4-methylpent-3-enyl)cyclopentyl] acetate (CID 138982783) is [(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-2-methyl-2-(4-methylpent-3-enyl)cyclopentyl] acetate.
What is the SMILES notation for [(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-2-methyl-2-(4-methylpent-3-enyl)cyclopentyl] acetate?
The canonical SMILES for [(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-2-methyl-2-(4-methylpent-3-enyl)cyclopentyl] acetate is C#C[C@]1(OC(C)=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)CCC=C(C)C.
What is the InChIKey of [(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-2-methyl-2-(4-methylpent-3-enyl)cyclopentyl] acetate?
The InChIKey is VJOWQBUTUVXQRA-NNWRFLSQSA-N. The full InChI is InChI=1S/C22H38O3Si/c1-11-22(24-18(4)23)16-14-19(25-26(9,10)20(5,6)7)21(22,8)15-12-13-17(2)3/h1,13,19H,12,14-16H2,2-10H3/t19-,21+,22-/m0/s1.
What are the key properties of [(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-2-methyl-2-(4-methylpent-3-enyl)cyclopentyl] acetate?
[(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-2-methyl-2-(4-methylpent-3-enyl)cyclopentyl] acetate has a molecular weight of 378.63 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethynyl-2-methyl-2-(4-methylpent-3-enyl)cyclopentyl] acetate is sourced from PubChem (CID 138982783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).