(Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenylsulfanylhex-2-en-5-yn-1-ol

C19H28O2SSi — CID 135045883

IUPAC(Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenylsulfanylhex-2-en-5-yn-1-ol
SMILESC#C[C@@](C)(O[Si](C)(C)C(C)(C)C)/C(=C/CO)Sc1ccccc1
InChIInChI=1S/C19H28O2SSi/c1-8-19(5,21-23(6,7)18(2,3)4)17(14-15-20)22-16-12-10-9-11-13-16/h1,9-14,20H,15H2,2-7H3/b17-14-/t19-/m1/s1
InChIKeyMVGWSIKZRTYLPN-RBAUTDOXSA-N
MW348.58 g/mol
LogP5.07
Rot. Bonds6

About (Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenylsulfanylhex-2-en-5-yn-1-ol

(Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenylsulfanylhex-2-en-5-yn-1-ol (PubChem CID 135045883) has the molecular formula C19H28O2SSi and a molecular weight of 348.58 g/mol. Its IUPAC name is (Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenylsulfanylhex-2-en-5-yn-1-ol.

Molecular Properties

Compound Name(Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenylsulfanylhex-2-en-5-yn-1-ol
PubChem CID135045883
Molecular FormulaC19H28O2SSi
Molecular Weight348.58 g/mol
Exact Mass348.16
IUPAC Name(Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenylsulfanylhex-2-en-5-yn-1-ol
SMILESC#C[C@@](C)(O[Si](C)(C)C(C)(C)C)/C(=C/CO)Sc1ccccc1
InChIInChI=1S/C19H28O2SSi/c1-8-19(5,21-23(6,7)18(2,3)4)17(14-15-20)22-16-12-10-9-11-13-16/h1,9-14,20H,15H2,2-7H3/b17-14-/t19-/m1/s1
InChIKeyMVGWSIKZRTYLPN-RBAUTDOXSA-N
XLogP5.07
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.58
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenylsulfanylhex-2-en-5-yn-1-ol with MolForge

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Related Compounds

2,7-Dimethyl-3-(phenylsulfanyl)-3-octen-5-yne-2,7-diol
CID 1727745
(E)-4-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]-2-methylhept-4-en-6-yn-3-ol
CID 21727518
5,5-Bis(methylsulfanyl)-3-phenylsulfanyl-5-trimethylsilylpent-2-en-1-ol
CID 85370948
(Z)-2-phenylsulfanylundec-2-en-4-yn-1-ol
CID 122390343
methyl (7Z,11R,12Z)-11-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-11-methyl-12-phenylsulfanyltetradeca-7,12-dien-5,9-diynoate
CID 134901495
methyl (6Z,10R,11Z)-10-[tert-butyl(dimethyl)silyl]oxy-13-hydroxy-10-methyl-11-phenylsulfanyltrideca-6,11-dien-4,8-diynoate
CID 134901496
(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-phenylsulfanylhept-4-en-3-ol
CID 134920793
tert-butyl-dimethyl-[(2S)-3-phenylsulfanylbut-3-en-2-yl]oxysilane
CID 134981924
(Z)-2-methyl-3-phenylsulfanyldodec-3-en-5-yn-2-ol
CID 135012094
(Z)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylprop-2-en-1-ol
CID 138978050
(E)-2,6-dimethyl-5-phenylsulfanyl-5-trimethylsilylhept-3-en-2-ol
CID 21771232
(E)-2,7-dimethyl-3-phenylsulfanyloct-3-en-5-yne-2,7-diol
CID 1727744

Frequently Asked Questions

What is the IUPAC name of (Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenylsulfanylhex-2-en-5-yn-1-ol?
The IUPAC name of (Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenylsulfanylhex-2-en-5-yn-1-ol (CID 135045883) is (Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenylsulfanylhex-2-en-5-yn-1-ol.
What is the SMILES notation for (Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenylsulfanylhex-2-en-5-yn-1-ol?
The canonical SMILES for (Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenylsulfanylhex-2-en-5-yn-1-ol is C#C[C@@](C)(O[Si](C)(C)C(C)(C)C)/C(=C/CO)Sc1ccccc1.
What is the InChIKey of (Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenylsulfanylhex-2-en-5-yn-1-ol?
The InChIKey is MVGWSIKZRTYLPN-RBAUTDOXSA-N. The full InChI is InChI=1S/C19H28O2SSi/c1-8-19(5,21-23(6,7)18(2,3)4)17(14-15-20)22-16-12-10-9-11-13-16/h1,9-14,20H,15H2,2-7H3/b17-14-/t19-/m1/s1.
What are the key properties of (Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenylsulfanylhex-2-en-5-yn-1-ol?
(Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenylsulfanylhex-2-en-5-yn-1-ol has a molecular weight of 348.58 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenylsulfanylhex-2-en-5-yn-1-ol is sourced from PubChem (CID 135045883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).