[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-yl] acetate

C21H38O5Si — CID 11418122

IUPAC[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-yl] acetate
SMILESC=CCCC(OC(C)=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1C=C
InChIInChI=1S/C21H38O5Si/c1-11-13-14-17(23-15(3)22)19(26-27(9,10)20(4,5)6)18-16(12-2)24-21(7,8)25-18/h11-12,16-19H,1-2,13-14H2,3-10H3/t16-,17?,18-,19-/m0/s1
InChIKeyQKNBOXQLGLVDAL-RNLLHNEJSA-N
MW398.62 g/mol
LogP4.98
Rot. Bonds9

About [(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-yl] acetate

[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-yl] acetate (PubChem CID 11418122) has the molecular formula C21H38O5Si and a molecular weight of 398.62 g/mol. Its IUPAC name is [(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-yl] acetate.

Molecular Properties

Compound Name[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-yl] acetate
PubChem CID11418122
Molecular FormulaC21H38O5Si
Molecular Weight398.62 g/mol
Exact Mass398.25
IUPAC Name[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-yl] acetate
SMILESC=CCCC(OC(C)=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1C=C
InChIInChI=1S/C21H38O5Si/c1-11-13-14-17(23-15(3)22)19(26-27(9,10)20(4,5)6)18-16(12-2)24-21(7,8)25-18/h11-12,16-19H,1-2,13-14H2,3-10H3/t16-,17?,18-,19-/m0/s1
InChIKeyQKNBOXQLGLVDAL-RNLLHNEJSA-N
XLogP4.98
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(13Z)-7-[tert-butyl(dimethyl)silyl]oxy-10-methyl-1,4,11-trioxaspiro[4.9]tetradec-13-en-12-one
CID 11760087
ethyl (E)-3-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 44516071
methyl (E)-5-[2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-dioxolan-2-yl]pent-3-enoate
CID 46180491
1-[2-(Tert-butyldimethylsilanyloxy)ethyl]-2-(2-methoxyethoxymethoxy)but-3-enylester
CID 46894691
[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octyl] (4S)-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
CID 72708010
[(1R)-1-[(4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethoxy]-tert-butyl-dimethylsilane
CID 135014567
ethyl (E)-3-[(4S,5R)-5-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 135021497
(3aS,5R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one
CID 135022646
[(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pentan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate
CID 135022818
(3aR,4R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-4-heptyl-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 135023110
ethyl (Z)-3-[(4S,5R)-5-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 135024773
ethyl (E)-3-[(4R,5S)-5-[(2R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tridecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 138967741

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-yl] acetate?
The IUPAC name of [(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-yl] acetate (CID 11418122) is [(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-yl] acetate.
What is the SMILES notation for [(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-yl] acetate?
The canonical SMILES for [(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-yl] acetate is C=CCCC(OC(C)=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1C=C.
What is the InChIKey of [(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-yl] acetate?
The InChIKey is QKNBOXQLGLVDAL-RNLLHNEJSA-N. The full InChI is InChI=1S/C21H38O5Si/c1-11-13-14-17(23-15(3)22)19(26-27(9,10)20(4,5)6)18-16(12-2)24-21(7,8)25-18/h11-12,16-19H,1-2,13-14H2,3-10H3/t16-,17?,18-,19-/m0/s1.
What are the key properties of [(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-yl] acetate?
[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-yl] acetate has a molecular weight of 398.62 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-yl] acetate is sourced from PubChem (CID 11418122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).