methyl 2-(1-hydroxy-2-tritylsulfanylethyl)-5-phenylpentanoate

C33H34O3S — CID 18364280

IUPACmethyl 2-(1-hydroxy-2-tritylsulfanylethyl)-5-phenylpentanoate
SMILESCOC(=O)C(CCCc1ccccc1)C(O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H34O3S/c1-36-32(35)30(24-14-17-26-15-6-2-7-16-26)31(34)25-37-33(27-18-8-3-9-19-27,28-20-10-4-11-21-28)29-22-12-5-13-23-29/h2-13,15-16,18-23,30-31,34H,14,17,24-25H2,1H3
InChIKeyDVIOUYCEKCIZMT-UHFFFAOYSA-N
MW510.70 g/mol
LogP6.88
Rot. Bonds12

About methyl 2-(1-hydroxy-2-tritylsulfanylethyl)-5-phenylpentanoate

methyl 2-(1-hydroxy-2-tritylsulfanylethyl)-5-phenylpentanoate (PubChem CID 18364280) has the molecular formula C33H34O3S and a molecular weight of 510.70 g/mol. Its IUPAC name is methyl 2-(1-hydroxy-2-tritylsulfanylethyl)-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl 2-(1-hydroxy-2-tritylsulfanylethyl)-5-phenylpentanoate
PubChem CID18364280
Molecular FormulaC33H34O3S
Molecular Weight510.70 g/mol
Exact Mass510.22
IUPAC Namemethyl 2-(1-hydroxy-2-tritylsulfanylethyl)-5-phenylpentanoate
SMILESCOC(=O)C(CCCc1ccccc1)C(O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H34O3S/c1-36-32(35)30(24-14-17-26-15-6-2-7-16-26)31(34)25-37-33(27-18-8-3-9-19-27,28-20-10-4-11-21-28)29-22-12-5-13-23-29/h2-13,15-16,18-23,30-31,34H,14,17,24-25H2,1H3
InChIKeyDVIOUYCEKCIZMT-UHFFFAOYSA-N
XLogP6.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.70
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-hydroxy-7-tritylsulfanylhept-4-enoate
CID 138965073
3-(4-Fluorophenyl)-2-tritylsulfanylpropanoic acid
CID 21957005
[2-Hydroxy-3-(2,2,2-trifluoroethylsulfanyl)propyl] 2,8-dimethyl-4,4,6-triphenyldecanoate
CID 162700737
benzyl (E,3R)-3-hydroxy-7-tritylsulfanylhept-4-enoate
CID 10896477
diethyl (2R,5S)-2,5-diphenyl-2,5-dihydrothiopyran-6,6-dicarboxylate
CID 15177784
S-benzyl 3-hydroxy-5-phenylpentanethioate
CID 101235590
S-benzyl (2S,3S)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate
CID 134904501
S-benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanethioate
CID 134904530
S-phenyl (2S,3R)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pentanethioate
CID 134940384
Pentanoic acid, 3-hydroxy-2-(methylthio)-5-phenyl-, methyl ester
CID 577509
methyl (3R,5S)-5-butylsulfanyl-3-hydroxy-2,2-dimethyl-5-phenylpentanoate
CID 15680385
methyl (3S,5S)-5-butylsulfanyl-3-hydroxy-2,2-dimethyl-5-phenylpentanoate
CID 177580949

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-hydroxy-2-tritylsulfanylethyl)-5-phenylpentanoate?
The IUPAC name of methyl 2-(1-hydroxy-2-tritylsulfanylethyl)-5-phenylpentanoate (CID 18364280) is methyl 2-(1-hydroxy-2-tritylsulfanylethyl)-5-phenylpentanoate.
What is the SMILES notation for methyl 2-(1-hydroxy-2-tritylsulfanylethyl)-5-phenylpentanoate?
The canonical SMILES for methyl 2-(1-hydroxy-2-tritylsulfanylethyl)-5-phenylpentanoate is COC(=O)C(CCCc1ccccc1)C(O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-(1-hydroxy-2-tritylsulfanylethyl)-5-phenylpentanoate?
The InChIKey is DVIOUYCEKCIZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34O3S/c1-36-32(35)30(24-14-17-26-15-6-2-7-16-26)31(34)25-37-33(27-18-8-3-9-19-27,28-20-10-4-11-21-28)29-22-12-5-13-23-29/h2-13,15-16,18-23,30-31,34H,14,17,24-25H2,1H3.
What are the key properties of methyl 2-(1-hydroxy-2-tritylsulfanylethyl)-5-phenylpentanoate?
methyl 2-(1-hydroxy-2-tritylsulfanylethyl)-5-phenylpentanoate has a molecular weight of 510.70 g/mol, XLogP of 6.88, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-hydroxy-2-tritylsulfanylethyl)-5-phenylpentanoate is sourced from PubChem (CID 18364280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).