Se-phenyl (E,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-eneselenoate

C31H48O3SSeSi2 — CID 14443329

IUPACSe-phenyl (E,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-eneselenoate
SMILESCC(C)(C)[Si](C)(C)O[C@H](CC(=O)[Se]c1ccccc1)C[C@@H](/C=C/Sc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H48O3SSeSi2/c1-30(2,3)37(7,8)33-25(21-22-35-27-17-13-11-14-18-27)23-26(34-38(9,10)31(4,5)6)24-29(32)36-28-19-15-12-16-20-28/h11-22,25-26H,23-24H2,1-10H3/b22-21+/t25-,26+/m1/s1
InChIKeyJHHGSKWGVZWWDR-LANXJXPGSA-N
MW635.92 g/mol
LogP8.41
Rot. Bonds13

About Se-phenyl (E,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-eneselenoate

Se-phenyl (E,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-eneselenoate (PubChem CID 14443329) has the molecular formula C31H48O3SSeSi2 and a molecular weight of 635.92 g/mol. Its IUPAC name is Se-phenyl (E,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-eneselenoate.

Molecular Properties

Compound NameSe-phenyl (E,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-eneselenoate
PubChem CID14443329
Molecular FormulaC31H48O3SSeSi2
Molecular Weight635.92 g/mol
Exact Mass636.20
IUPAC NameSe-phenyl (E,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-eneselenoate
SMILESCC(C)(C)[Si](C)(C)O[C@H](CC(=O)[Se]c1ccccc1)C[C@@H](/C=C/Sc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H48O3SSeSi2/c1-30(2,3)37(7,8)33-25(21-22-35-27-17-13-11-14-18-27)23-26(34-38(9,10)31(4,5)6)24-29(32)36-28-19-15-12-16-20-28/h11-22,25-26H,23-24H2,1-10H3/b22-21+/t25-,26+/m1/s1
InChIKeyJHHGSKWGVZWWDR-LANXJXPGSA-N
XLogP8.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.92
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-enoic acid
CID 14443327
Se-phenyl (E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-eneselenoate
CID 14443331
Se-phenyl (E,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-eneselenoate
CID 102504258
Se-phenyl (E,3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-eneselenoate
CID 102504259

Frequently Asked Questions

What is the IUPAC name of Se-phenyl (E,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-eneselenoate?
The IUPAC name of Se-phenyl (E,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-eneselenoate (CID 14443329) is Se-phenyl (E,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-eneselenoate.
What is the SMILES notation for Se-phenyl (E,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-eneselenoate?
The canonical SMILES for Se-phenyl (E,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-eneselenoate is CC(C)(C)[Si](C)(C)O[C@H](CC(=O)[Se]c1ccccc1)C[C@@H](/C=C/Sc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of Se-phenyl (E,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-eneselenoate?
The InChIKey is JHHGSKWGVZWWDR-LANXJXPGSA-N. The full InChI is InChI=1S/C31H48O3SSeSi2/c1-30(2,3)37(7,8)33-25(21-22-35-27-17-13-11-14-18-27)23-26(34-38(9,10)31(4,5)6)24-29(32)36-28-19-15-12-16-20-28/h11-22,25-26H,23-24H2,1-10H3/b22-21+/t25-,26+/m1/s1.
What are the key properties of Se-phenyl (E,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-eneselenoate?
Se-phenyl (E,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-eneselenoate has a molecular weight of 635.92 g/mol, XLogP of 8.41, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Se-phenyl (E,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-eneselenoate is sourced from PubChem (CID 14443329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).