benzyl (E,3R)-3-hydroxy-7-tritylsulfanylhept-4-enoate

C33H32O3S — CID 10896477

IUPACbenzyl (E,3R)-3-hydroxy-7-tritylsulfanylhept-4-enoate
SMILESO=C(C[C@@H](O)/C=C/CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C33H32O3S/c34-31(25-32(35)36-26-27-15-5-1-6-16-27)23-13-14-24-37-33(28-17-7-2-8-18-28,29-19-9-3-10-20-29)30-21-11-4-12-22-30/h1-13,15-23,31,34H,14,24-26H2/b23-13+/t31-/m0/s1
InChIKeyXOYAJBHQMCVXRB-QRHGRHGXSA-N
MW508.68 g/mol
LogP7.15
Rot. Bonds12

About benzyl (E,3R)-3-hydroxy-7-tritylsulfanylhept-4-enoate

benzyl (E,3R)-3-hydroxy-7-tritylsulfanylhept-4-enoate (PubChem CID 10896477) has the molecular formula C33H32O3S and a molecular weight of 508.68 g/mol. Its IUPAC name is benzyl (E,3R)-3-hydroxy-7-tritylsulfanylhept-4-enoate.

Molecular Properties

Compound Namebenzyl (E,3R)-3-hydroxy-7-tritylsulfanylhept-4-enoate
PubChem CID10896477
Molecular FormulaC33H32O3S
Molecular Weight508.68 g/mol
Exact Mass508.21
IUPAC Namebenzyl (E,3R)-3-hydroxy-7-tritylsulfanylhept-4-enoate
SMILESO=C(C[C@@H](O)/C=C/CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C33H32O3S/c34-31(25-32(35)36-26-27-15-5-1-6-16-27)23-13-14-24-37-33(28-17-7-2-8-18-28,29-19-9-3-10-20-29)30-21-11-4-12-22-30/h1-13,15-23,31,34H,14,24-26H2/b23-13+/t31-/m0/s1
InChIKeyXOYAJBHQMCVXRB-QRHGRHGXSA-N
XLogP7.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.68
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

5-benzylsulfanyl-4-hydroxy-2,2-diphenyl-3H-pyran-6-one
CID 54688999
4-hydroxy-5-phenethylsulfanyl-2,2-diphenyl-3H-pyran-6-one
CID 54689000
5-benzylsulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3H-pyran-6-one
CID 54689002
4-hydroxy-2-phenethyl-5-phenethylsulfanyl-2-phenyl-3H-pyran-6-one
CID 54689003
4-hydroxy-2-phenethyl-2-phenyl-5-[(2-phenylphenyl)methylsulfanyl]-3H-pyran-6-one
CID 54714072
(3R,4E)-3-Hydroxy-7-[(triphenylmethyl)thio]-4-heptenoic acid
CID 10960740
(S,E)-3-Hydroxy-7-(tritylthio)hept-4-enoic acid
CID 11711429
(E)-3-hydroxy-7-tritylsulfanylhept-4-enoic acid
CID 68562157
ethyl (E)-3-hydroxy-7-tritylsulfanylhept-4-enoate
CID 138965073
[(1S)-2-hydroxy-1,2,2-triphenylethyl] (Z,3S)-4-fluoro-3-hydroxy-6-phenylhex-4-enoate
CID 70365577
(2R,3R)-3-tert-butylsulfanyl-1,4-ditrityloxybutan-2-ol
CID 135054414
dinaphthalen-1-ylmethyl (2S)-2-octylsulfanylpropanoate
CID 166439148

Frequently Asked Questions

What is the IUPAC name of benzyl (E,3R)-3-hydroxy-7-tritylsulfanylhept-4-enoate?
The IUPAC name of benzyl (E,3R)-3-hydroxy-7-tritylsulfanylhept-4-enoate (CID 10896477) is benzyl (E,3R)-3-hydroxy-7-tritylsulfanylhept-4-enoate.
What is the SMILES notation for benzyl (E,3R)-3-hydroxy-7-tritylsulfanylhept-4-enoate?
The canonical SMILES for benzyl (E,3R)-3-hydroxy-7-tritylsulfanylhept-4-enoate is O=C(C[C@@H](O)/C=C/CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl (E,3R)-3-hydroxy-7-tritylsulfanylhept-4-enoate?
The InChIKey is XOYAJBHQMCVXRB-QRHGRHGXSA-N. The full InChI is InChI=1S/C33H32O3S/c34-31(25-32(35)36-26-27-15-5-1-6-16-27)23-13-14-24-37-33(28-17-7-2-8-18-28,29-19-9-3-10-20-29)30-21-11-4-12-22-30/h1-13,15-23,31,34H,14,24-26H2/b23-13+/t31-/m0/s1.
What are the key properties of benzyl (E,3R)-3-hydroxy-7-tritylsulfanylhept-4-enoate?
benzyl (E,3R)-3-hydroxy-7-tritylsulfanylhept-4-enoate has a molecular weight of 508.68 g/mol, XLogP of 7.15, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E,3R)-3-hydroxy-7-tritylsulfanylhept-4-enoate is sourced from PubChem (CID 10896477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).