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

C21H40O4Si — CID 71479946

IUPACtert-butyl 2-[(1R,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate
SMILESC[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC=C[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C21H40O4Si/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/h10-11,15-17,19,22H,12-14H2,1-9H3/t15-,16+,17+,19+/m1/s1
InChIKeyZNABQOLYTUSFDZ-DFEOGRTESA-N
MW384.63 g/mol
LogP4.93
Rot. Bonds7

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

tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate (PubChem CID 71479946) has the molecular formula C21H40O4Si and a molecular weight of 384.63 g/mol. Its IUPAC name is tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate
PubChem CID71479946
Molecular FormulaC21H40O4Si
Molecular Weight384.63 g/mol
Exact Mass384.27
IUPAC Nametert-butyl 2-[(1R,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate
SMILESC[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC=C[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C21H40O4Si/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/h10-11,15-17,19,22H,12-14H2,1-9H3/t15-,16+,17+,19+/m1/s1
InChIKeyZNABQOLYTUSFDZ-DFEOGRTESA-N
XLogP4.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.63
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-5-hydroxypent-2-enyl]cyclopentyl]acetate
CID 10991920
(6S,7S,9E,12R)-12-[(E,2S,6R)-6-[(4R,6R)-2,2-ditert-butyl-6-methyl-1,3,2-dioxasilinan-4-yl]-4-methylhept-4-en-2-yl]-6-hydroxy-7,9-dimethyl-1-oxacyclododec-9-en-2-one
CID 56930011
ethyl (E,3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4,6-tetramethyloct-6-enoate
CID 71601426
ethyl (E,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4,6-tetramethyloct-6-enoate
CID 102104116
(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(E,2S,7S,9R)-7,9-dihydroxy-4-methyldec-4-en-2-yl]-7,9-dimethyl-1-oxacyclododec-9-en-2-one
CID 134937172
(4S,6S)-6-((4R,8S,E)-8-hydroxy-4-((triethylsilyl)oxy)undeca-6,10-dien-1-yl)-4-methyltetrahydro-2H-pyran-2-one
CID 145865233
methyl 2-[(2S,3S,4S,6R)-6-[(E,2S)-2-hydroxypent-3-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11847077
methyl 2-[(2S,3S,4S,6R)-6-[(E,2R)-2-hydroxypent-3-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11847078
tert-butyl 2-[(1S,5R)-5-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate
CID 71479854
tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate
CID 71479855
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-[(1S,5R)-5-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate
CID 71479948

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate?
The IUPAC name of 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) is tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate is C[C@H](CO)[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-[(1R,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate?
The InChIKey is ZNABQOLYTUSFDZ-DFEOGRTESA-N. The full InChI is InChI=1S/C21H40O4Si/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/h10-11,15-17,19,22H,12-14H2,1-9H3/t15-,16+,17+,19+/m1/s1.
What are the key properties of tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate?
tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate has a molecular weight of 384.63 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,5S)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpropyl]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 71479946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).