(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-phenylsulfanylhept-4-en-3-ol

C20H34O2SSi — CID 134920793

IUPAC(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-phenylsulfanylhept-4-en-3-ol
SMILESCC(C)/C=C(/Sc1ccccc1)[C@H](O)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O2SSi/c1-15(2)14-18(23-17-12-10-9-11-13-17)19(21)16(3)22-24(7,8)20(4,5)6/h9-16,19,21H,1-8H3/b18-14+/t16-,19-/m1/s1
InChIKeyKBEQKJAHHLQFQC-PUZOFKTQSA-N
MW366.64 g/mol
LogP6.09
Rot. Bonds7

About (E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-phenylsulfanylhept-4-en-3-ol

(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-phenylsulfanylhept-4-en-3-ol (PubChem CID 134920793) has the molecular formula C20H34O2SSi and a molecular weight of 366.64 g/mol. Its IUPAC name is (E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-phenylsulfanylhept-4-en-3-ol.

Molecular Properties

Compound Name(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-phenylsulfanylhept-4-en-3-ol
PubChem CID134920793
Molecular FormulaC20H34O2SSi
Molecular Weight366.64 g/mol
Exact Mass366.20
IUPAC Name(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-phenylsulfanylhept-4-en-3-ol
SMILESCC(C)/C=C(/Sc1ccccc1)[C@H](O)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O2SSi/c1-15(2)14-18(23-17-12-10-9-11-13-17)19(21)16(3)22-24(7,8)20(4,5)6/h9-16,19,21H,1-8H3/b18-14+/t16-,19-/m1/s1
InChIKeyKBEQKJAHHLQFQC-PUZOFKTQSA-N
XLogP6.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.64
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4E)-1-phenylsulfanylhepta-4,6-diene-2,3-diol
CID 44195650
(1R,4R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-ol
CID 340334
(1S,4R)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-ol
CID 13174095
(E)-4-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]-2-methylhept-4-en-6-yn-3-ol
CID 21727518
(E,2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(S)-(4-methylphenyl)sulfinyl]hept-4-en-3-ol
CID 134933014
(E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(S)-(4-methylphenyl)sulfinyl]hept-4-en-3-ol
CID 134933015
tert-butyl-dimethyl-[(2S)-3-phenylsulfanylbut-3-en-2-yl]oxysilane
CID 134981924
(Z)-2-(phenylsulfanylmethyl)-1-triethylsilylhept-1-en-3-ol
CID 135020766
triethyl-[(1Z)-1-phenylsulfanyl-1-triethylsilylhexa-1,5-dien-3-yl]oxysilane
CID 135020842
(Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-phenylsulfanylhex-2-en-5-yn-1-ol
CID 135045883
2-[Tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropan-1-ol
CID 138975551
(Z)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylprop-2-en-1-ol
CID 138978050

Frequently Asked Questions

What is the IUPAC name of (E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-phenylsulfanylhept-4-en-3-ol?
The IUPAC name of (E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-phenylsulfanylhept-4-en-3-ol (CID 134920793) is (E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-phenylsulfanylhept-4-en-3-ol.
What is the SMILES notation for (E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-phenylsulfanylhept-4-en-3-ol?
The canonical SMILES for (E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-phenylsulfanylhept-4-en-3-ol is CC(C)/C=C(/Sc1ccccc1)[C@H](O)[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-phenylsulfanylhept-4-en-3-ol?
The InChIKey is KBEQKJAHHLQFQC-PUZOFKTQSA-N. The full InChI is InChI=1S/C20H34O2SSi/c1-15(2)14-18(23-17-12-10-9-11-13-17)19(21)16(3)22-24(7,8)20(4,5)6/h9-16,19,21H,1-8H3/b18-14+/t16-,19-/m1/s1.
What are the key properties of (E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-phenylsulfanylhept-4-en-3-ol?
(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-phenylsulfanylhept-4-en-3-ol has a molecular weight of 366.64 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-phenylsulfanylhept-4-en-3-ol is sourced from PubChem (CID 134920793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).