tert-butyl-[2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol

C36H70O8Si — CID 159825375

IUPACtert-butyl-[2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
SMILESCOC(/C=C\CC(C)C)[C@H]1OC(C)(C)O[C@H]1CCO.COC(/C=C\CC(C)C)[C@H]1OC(C)(C)O[C@H]1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O4Si.C15H28O4/c1-16(2)12-11-13-17(22-8)19-18(24-21(6,7)25-19)14-15-23-26(9,10)20(3,4)5;1-11(2)7-6-8-12(17-5)14-13(9-10-16)18-15(3,4)19-14/h11,13,16-19H,12,14-15H2,1-10H3;6,8,11-14,16H,7,9-10H2,1-5H3/b13-11-;8-6-/t17?,18-,19+;12?,13-,14+/m00/s1
InChIKeyNMTOWXSONPGZKH-IAHXBJGDSA-N
MW659.03 g/mol
LogP8.04
Rot. Bonds16

About tert-butyl-[2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol

tert-butyl-[2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol (PubChem CID 159825375) has the molecular formula C36H70O8Si and a molecular weight of 659.03 g/mol. Its IUPAC name is tert-butyl-[2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol.

Molecular Properties

Compound Nametert-butyl-[2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
PubChem CID159825375
Molecular FormulaC36H70O8Si
Molecular Weight659.03 g/mol
Exact Mass658.48
IUPAC Nametert-butyl-[2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
SMILESCOC(/C=C\CC(C)C)[C@H]1OC(C)(C)O[C@H]1CCO.COC(/C=C\CC(C)C)[C@H]1OC(C)(C)O[C@H]1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O4Si.C15H28O4/c1-16(2)12-11-13-17(22-8)19-18(24-21(6,7)25-19)14-15-23-26(9,10)20(3,4)5;1-11(2)7-6-8-12(17-5)14-13(9-10-16)18-15(3,4)19-14/h11,13,16-19H,12,14-15H2,1-10H3;6,8,11-14,16H,7,9-10H2,1-5H3/b13-11-;8-6-/t17?,18-,19+;12?,13-,14+/m00/s1
InChIKeyNMTOWXSONPGZKH-IAHXBJGDSA-N
XLogP8.04
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.03
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl-[2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol with MolForge

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Related Compounds

(2S,3R)-5-[(1S,2R,3R)-2,5-bis(methoxymethoxy)-3-methyl-1-(2-trimethylsilylethoxymethoxy)pentyl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydrofuran-3-ol
CID 11203471
5-(t-Butyldimethylsilanyloxymethyl)-2,2-dimethyl-4,6a-dihydro-3ah-cyclopenta[1,3]dioxol-4-ol
CID 129824909
(Z,1S)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]-2,3-bis(tributylstannyl)prop-2-en-1-ol
CID 138984961
(1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]-3-trimethylsilylprop-2-yn-1-ol
CID 138985048
[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]methanol
CID 138985050
(E)-3-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-en-1-ol
CID 178184627
(Z,1S)-3-[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 11671877
2-[(4S,5S)-5-[(Z,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 58304758
2-[(4S,5S)-5-[(Z)-1-[tert-butyl(dimethyl)silyl]oxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 58304780
tert-butyl-[2-[(4S,5S)-5-[(Z,4R)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane
CID 58750137
tert-butyl-[2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane
CID 58750406
(Z,4R)-1-[(4R,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dimethylhex-2-en-1-ol
CID 59466815

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The IUPAC name of tert-butyl-[2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol (CID 159825375) is tert-butyl-[2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol.
What is the SMILES notation for tert-butyl-[2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The canonical SMILES for tert-butyl-[2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol is COC(/C=C\CC(C)C)[C@H]1OC(C)(C)O[C@H]1CCO.COC(/C=C\CC(C)C)[C@H]1OC(C)(C)O[C@H]1CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The InChIKey is NMTOWXSONPGZKH-IAHXBJGDSA-N. The full InChI is InChI=1S/C21H42O4Si.C15H28O4/c1-16(2)12-11-13-17(22-8)19-18(24-21(6,7)25-19)14-15-23-26(9,10)20(3,4)5;1-11(2)7-6-8-12(17-5)14-13(9-10-16)18-15(3,4)19-14/h11,13,16-19H,12,14-15H2,1-10H3;6,8,11-14,16H,7,9-10H2,1-5H3/b13-11-;8-6-/t17?,18-,19+;12?,13-,14+/m00/s1.
What are the key properties of tert-butyl-[2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
tert-butyl-[2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol has a molecular weight of 659.03 g/mol, XLogP of 8.04, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol is sourced from PubChem (CID 159825375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).