tert-butyl 2-[(1S,5R)-5-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate

C21H38O4Si — CID 71479948

IUPACtert-butyl 2-[(1S,5R)-5-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate
SMILESC[C@H](C=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC=C[C@@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C21H38O4Si/c1-15(14-22)19(25-26(8,9)21(5,6)7)17-12-10-11-16(17)13-18(23)24-20(2,3)4/h10-11,14-17,19H,12-13H2,1-9H3/t15-,16-,17-,19+/m1/s1
InChIKeyPSLPIDOLVUSCRM-MTNOOBJLSA-N
MW382.62 g/mol
LogP5.14
Rot. Bonds7

About tert-butyl 2-[(1S,5R)-5-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate

tert-butyl 2-[(1S,5R)-5-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate (PubChem CID 71479948) has the molecular formula C21H38O4Si and a molecular weight of 382.62 g/mol. Its IUPAC name is tert-butyl 2-[(1S,5R)-5-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,5R)-5-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate
PubChem CID71479948
Molecular FormulaC21H38O4Si
Molecular Weight382.62 g/mol
Exact Mass382.25
IUPAC Nametert-butyl 2-[(1S,5R)-5-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate
SMILESC[C@H](C=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC=C[C@@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C21H38O4Si/c1-15(14-22)19(25-26(8,9)21(5,6)7)17-12-10-11-16(17)13-18(23)24-20(2,3)4/h10-11,14-17,19H,12-13H2,1-9H3/t15-,16-,17-,19+/m1/s1
InChIKeyPSLPIDOLVUSCRM-MTNOOBJLSA-N
XLogP5.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.62
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1R,3Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-oxocyclonon-3-ene-1-carboxylate
CID 11372492
(3S,4R)-4-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyloxetan-2-one
CID 11495287
tert-butyl (3Z,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
CID 11718207
tert-butyl (1R,3Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
CID 134831500
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,4R)-4-(3-methylbut-3-enyl)-6-oxooxan-3-yl]propanal
CID 134941847
tert-butyl (3Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
CID 135013811
tert-butyl (1S,3Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
CID 135013813
tert-butyl (1S,3Z)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
CID 135013814
(2S,3aS,4R,5S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,7S,8R,12R)-12-ethyl-7-methyl-2,6-dioxo-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde
CID 138981340
(R,E)-8-((2S,4S)-4-methyl-6-oxotetrahydro-2H-pyran-2-yl)-5-((triethylsilyl)oxy)oct-2-enal
CID 145865232
tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpropyl]cyclopent-2-en-1-yl]acetate
CID 71479945
tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate
CID 71479946

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,5R)-5-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(1S,5R)-5-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate (CID 71479948) is tert-butyl 2-[(1S,5R)-5-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S,5R)-5-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(1S,5R)-5-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate is C[C@H](C=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC=C[C@@H]1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(1S,5R)-5-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate?
The InChIKey is PSLPIDOLVUSCRM-MTNOOBJLSA-N. The full InChI is InChI=1S/C21H38O4Si/c1-15(14-22)19(25-26(8,9)21(5,6)7)17-12-10-11-16(17)13-18(23)24-20(2,3)4/h10-11,14-17,19H,12-13H2,1-9H3/t15-,16-,17-,19+/m1/s1.
What are the key properties of tert-butyl 2-[(1S,5R)-5-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate?
tert-butyl 2-[(1S,5R)-5-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate has a molecular weight of 382.62 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,5R)-5-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 71479948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).