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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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).