(2S,3S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylhex-5-en-3-ol

C18H30O2SSi — CID 10854525

IUPAC(2S,3S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylhex-5-en-3-ol
SMILESC=C[C@@H](Sc1ccccc1)[C@@H](O)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30O2SSi/c1-8-16(21-15-12-10-9-11-13-15)17(19)14(2)20-22(6,7)18(3,4)5/h8-14,16-17,19H,1H2,2-7H3/t14-,16+,17-/m0/s1
InChIKeyRVRPWRQWPMCXAR-UAGQMJEPSA-N
MW338.59 g/mol
LogP5.10
Rot. Bonds7

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

(2S,3S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylhex-5-en-3-ol (PubChem CID 10854525) has the molecular formula C18H30O2SSi and a molecular weight of 338.59 g/mol. Its IUPAC name is (2S,3S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylhex-5-en-3-ol.

Molecular Properties

Compound Name(2S,3S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylhex-5-en-3-ol
PubChem CID10854525
Molecular FormulaC18H30O2SSi
Molecular Weight338.59 g/mol
Exact Mass338.17
IUPAC Name(2S,3S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylhex-5-en-3-ol
SMILESC=C[C@@H](Sc1ccccc1)[C@@H](O)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30O2SSi/c1-8-16(21-15-12-10-9-11-13-15)17(19)14(2)20-22(6,7)18(3,4)5/h8-14,16-17,19H,1H2,2-7H3/t14-,16+,17-/m0/s1
InChIKeyRVRPWRQWPMCXAR-UAGQMJEPSA-N
XLogP5.10
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.59
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylhex-5-en-3-ol?
The IUPAC name of (2S,3S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylhex-5-en-3-ol (CID 10854525) is (2S,3S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylhex-5-en-3-ol.
What is the SMILES notation for (2S,3S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylhex-5-en-3-ol?
The canonical SMILES for (2S,3S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylhex-5-en-3-ol is C=C[C@@H](Sc1ccccc1)[C@@H](O)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,3S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylhex-5-en-3-ol?
The InChIKey is RVRPWRQWPMCXAR-UAGQMJEPSA-N. The full InChI is InChI=1S/C18H30O2SSi/c1-8-16(21-15-12-10-9-11-13-15)17(19)14(2)20-22(6,7)18(3,4)5/h8-14,16-17,19H,1H2,2-7H3/t14-,16+,17-/m0/s1.
What are the key properties of (2S,3S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylhex-5-en-3-ol?
(2S,3S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylhex-5-en-3-ol has a molecular weight of 338.59 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylsulfanylhex-5-en-3-ol is sourced from PubChem (CID 10854525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).