(E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-enoic acid

C25H44O4SSi2 — CID 14443327

IUPAC(E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-enoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CC(=O)O)C[C@@H](/C=C/Sc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H44O4SSi2/c1-24(2,3)31(7,8)28-20(16-17-30-22-14-12-11-13-15-22)18-21(19-23(26)27)29-32(9,10)25(4,5)6/h11-17,20-21H,18-19H2,1-10H3,(H,26,27)/b17-16+/t20-,21-/m1/s1
InChIKeyOVPMOFCKWNSILD-XDRMLYOSSA-N
MW496.86 g/mol
LogP7.94
Rot. Bonds11

About (E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-enoic acid

(E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-enoic acid (PubChem CID 14443327) has the molecular formula C25H44O4SSi2 and a molecular weight of 496.86 g/mol. Its IUPAC name is (E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-enoic acid.

Molecular Properties

Compound Name(E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-enoic acid
PubChem CID14443327
Molecular FormulaC25H44O4SSi2
Molecular Weight496.86 g/mol
Exact Mass496.25
IUPAC Name(E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-enoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CC(=O)O)C[C@@H](/C=C/Sc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H44O4SSi2/c1-24(2,3)31(7,8)28-20(16-17-30-22-14-12-11-13-15-22)18-21(19-23(26)27)29-32(9,10)25(4,5)6/h11-17,20-21H,18-19H2,1-10H3,(H,26,27)/b17-16+/t20-,21-/m1/s1
InChIKeyOVPMOFCKWNSILD-XDRMLYOSSA-N
XLogP7.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.86
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

Se-phenyl (E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-eneselenoate
CID 14443331
4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-phenylsulfanyloxetan-2-one
CID 54004830
5-[Tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-phenylsulfanylhexadecanoic acid
CID 142632024
Se-phenyl (E,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-eneselenoate
CID 14443329
methyl (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-phenylsulfanylhept-6-enoate
CID 24749220
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 (E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-enoic acid?
The IUPAC name of (E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-enoic acid (CID 14443327) is (E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-enoic acid.
What is the SMILES notation for (E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-enoic acid?
The canonical SMILES for (E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-enoic acid is CC(C)(C)[Si](C)(C)O[C@@H](CC(=O)O)C[C@@H](/C=C/Sc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-enoic acid?
The InChIKey is OVPMOFCKWNSILD-XDRMLYOSSA-N. The full InChI is InChI=1S/C25H44O4SSi2/c1-24(2,3)31(7,8)28-20(16-17-30-22-14-12-11-13-15-22)18-21(19-23(26)27)29-32(9,10)25(4,5)6/h11-17,20-21H,18-19H2,1-10H3,(H,26,27)/b17-16+/t20-,21-/m1/s1.
What are the key properties of (E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-enoic acid?
(E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-enoic acid has a molecular weight of 496.86 g/mol, XLogP of 7.94, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-enoic acid is sourced from PubChem (CID 14443327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).