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

C51H95ClO9Si2 — CID 157144672

IUPAC(Z,4S)-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;tert-butyl-[2-[(4S,5S)-5-[(Z,4S)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;1-(chloromethyl)-3-methoxybenzene
SMILESCC(C)[C@H](C)/C=C\C(O)[C@H]1OC(C)(C)O[C@H]1CCO[Si](C)(C)C(C)(C)C.COC(/C=C\[C@@H](C)C(C)C)[C@H]1OC(C)(C)O[C@H]1CCO[Si](C)(C)C(C)(C)C.COc1cccc(CCl)c1
InChIInChI=1S/C22H44O4Si.C21H42O4Si.C8H9ClO/c1-16(2)17(3)12-13-18(23-9)20-19(25-22(7,8)26-20)14-15-24-27(10,11)21(4,5)6;1-15(2)16(3)11-12-17(22)19-18(24-21(7,8)25-19)13-14-23-26(9,10)20(4,5)6;1-10-8-4-2-3-7(5-8)6-9/h12-13,16-20H,14-15H2,1-11H3;11-12,15-19,22H,13-14H2,1-10H3;2-5H,6H2,1H3/b13-12-;12-11-;/t17-,18?,19+,20-;16-,17?,18+,19-;/m11./s1
InChIKeyAKONDFAZQQNRDP-JCCUJSQXSA-N
MW943.94 g/mol
LogP13.34
Rot. Bonds19

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

(Z,4S)-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;tert-butyl-[2-[(4S,5S)-5-[(Z,4S)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;1-(chloromethyl)-3-methoxybenzene (PubChem CID 157144672) has the molecular formula C51H95ClO9Si2 and a molecular weight of 943.94 g/mol. Its IUPAC name is (Z,4S)-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;tert-butyl-[2-[(4S,5S)-5-[(Z,4S)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;1-(chloromethyl)-3-methoxybenzene.

Molecular Properties

Compound Name(Z,4S)-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;tert-butyl-[2-[(4S,5S)-5-[(Z,4S)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;1-(chloromethyl)-3-methoxybenzene
PubChem CID157144672
Molecular FormulaC51H95ClO9Si2
Molecular Weight943.94 g/mol
Exact Mass942.62
IUPAC Name(Z,4S)-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;tert-butyl-[2-[(4S,5S)-5-[(Z,4S)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;1-(chloromethyl)-3-methoxybenzene
SMILESCC(C)[C@H](C)/C=C\C(O)[C@H]1OC(C)(C)O[C@H]1CCO[Si](C)(C)C(C)(C)C.COC(/C=C\[C@@H](C)C(C)C)[C@H]1OC(C)(C)O[C@H]1CCO[Si](C)(C)C(C)(C)C.COc1cccc(CCl)c1
InChIInChI=1S/C22H44O4Si.C21H42O4Si.C8H9ClO/c1-16(2)17(3)12-13-18(23-9)20-19(25-22(7,8)26-20)14-15-24-27(10,11)21(4,5)6;1-15(2)16(3)11-12-17(22)19-18(24-21(7,8)25-19)13-14-23-26(9,10)20(4,5)6;1-10-8-4-2-3-7(5-8)6-9/h12-13,16-20H,14-15H2,1-11H3;11-12,15-19,22H,13-14H2,1-10H3;2-5H,6H2,1H3/b13-12-;12-11-;/t17-,18?,19+,20-;16-,17?,18+,19-;/m11./s1
InChIKeyAKONDFAZQQNRDP-JCCUJSQXSA-N
XLogP13.34
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.94
LogP ≤ 513.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

tert-butyl-[[(4R,5R)-5-[(2S)-2-methoxy-3-(3-methoxyphenyl)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane
CID 102155756
(Z,5R)-1-[(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]hex-2-en-1-ol
CID 70843714
(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol;[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate;(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol
CID 161406405
2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde;2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol;methane
CID 159486819
2-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
CID 88956836
tert-butyl-[(Z,2S,3S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-4-en-2-yl]oxy-diphenylsilane
CID 59466687
(1S,2S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-4-methylpentan-2-ol
CID 160974540
(4R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[2-[(4-methoxyphenyl)methylphosphanyloxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol
CID 58750452
[(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate
CID 91461022
[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate
CID 59466685
(S)-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol
CID 101493912
[(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyhex-2-enyl] benzoate
CID 91210329

Frequently Asked Questions

What is the IUPAC name of (Z,4S)-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;tert-butyl-[2-[(4S,5S)-5-[(Z,4S)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;1-(chloromethyl)-3-methoxybenzene?
The IUPAC name of (Z,4S)-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;tert-butyl-[2-[(4S,5S)-5-[(Z,4S)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;1-(chloromethyl)-3-methoxybenzene (CID 157144672) is (Z,4S)-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;tert-butyl-[2-[(4S,5S)-5-[(Z,4S)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;1-(chloromethyl)-3-methoxybenzene.
What is the SMILES notation for (Z,4S)-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;tert-butyl-[2-[(4S,5S)-5-[(Z,4S)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;1-(chloromethyl)-3-methoxybenzene?
The canonical SMILES for (Z,4S)-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;tert-butyl-[2-[(4S,5S)-5-[(Z,4S)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;1-(chloromethyl)-3-methoxybenzene is CC(C)[C@H](C)/C=C\C(O)[C@H]1OC(C)(C)O[C@H]1CCO[Si](C)(C)C(C)(C)C.COC(/C=C\[C@@H](C)C(C)C)[C@H]1OC(C)(C)O[C@H]1CCO[Si](C)(C)C(C)(C)C.COc1cccc(CCl)c1.
What is the InChIKey of (Z,4S)-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;tert-butyl-[2-[(4S,5S)-5-[(Z,4S)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;1-(chloromethyl)-3-methoxybenzene?
The InChIKey is AKONDFAZQQNRDP-JCCUJSQXSA-N. The full InChI is InChI=1S/C22H44O4Si.C21H42O4Si.C8H9ClO/c1-16(2)17(3)12-13-18(23-9)20-19(25-22(7,8)26-20)14-15-24-27(10,11)21(4,5)6;1-15(2)16(3)11-12-17(22)19-18(24-21(7,8)25-19)13-14-23-26(9,10)20(4,5)6;1-10-8-4-2-3-7(5-8)6-9/h12-13,16-20H,14-15H2,1-11H3;11-12,15-19,22H,13-14H2,1-10H3;2-5H,6H2,1H3/b13-12-;12-11-;/t17-,18?,19+,20-;16-,17?,18+,19-;/m11./s1.
What are the key properties of (Z,4S)-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;tert-butyl-[2-[(4S,5S)-5-[(Z,4S)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;1-(chloromethyl)-3-methoxybenzene?
(Z,4S)-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;tert-butyl-[2-[(4S,5S)-5-[(Z,4S)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;1-(chloromethyl)-3-methoxybenzene has a molecular weight of 943.94 g/mol, XLogP of 13.34, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4S)-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;tert-butyl-[2-[(4S,5S)-5-[(Z,4S)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane;1-(chloromethyl)-3-methoxybenzene is sourced from PubChem (CID 157144672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).