3-[4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropanoic acid

C31H32O6S — CID 70122509

IUPAC3-[4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CC1(CCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)OCOC1=O)C(=O)O
InChIInChI=1S/C31H32O6S/c1-29(2,26(32)33)21-30(27(34)36-22-37-28(30)35)19-12-20-38-31(23-13-6-3-7-14-23,24-15-8-4-9-16-24)25-17-10-5-11-18-25/h3-11,13-18H,12,19-22H2,1-2H3,(H,32,33)
InChIKeyDNRZIUAXUDZQMV-UHFFFAOYSA-N
MW532.66 g/mol
LogP6.04
Rot. Bonds11

About 3-[4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropanoic acid

3-[4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropanoic acid (PubChem CID 70122509) has the molecular formula C31H32O6S and a molecular weight of 532.66 g/mol. Its IUPAC name is 3-[4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropanoic acid
PubChem CID70122509
Molecular FormulaC31H32O6S
Molecular Weight532.66 g/mol
Exact Mass532.19
IUPAC Name3-[4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CC1(CCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)OCOC1=O)C(=O)O
InChIInChI=1S/C31H32O6S/c1-29(2,26(32)33)21-30(27(34)36-22-37-28(30)35)19-12-20-38-31(23-13-6-3-7-14-23,24-15-8-4-9-16-24)25-17-10-5-11-18-25/h3-11,13-18H,12,19-22H2,1-2H3,(H,32,33)
InChIKeyDNRZIUAXUDZQMV-UHFFFAOYSA-N
XLogP6.04
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.66
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropanoic acid (CID 70122509) is 3-[4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropanoic acid is CC(C)(CC1(CCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)OCOC1=O)C(=O)O.
What is the InChIKey of 3-[4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropanoic acid?
The InChIKey is DNRZIUAXUDZQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O6S/c1-29(2,26(32)33)21-30(27(34)36-22-37-28(30)35)19-12-20-38-31(23-13-6-3-7-14-23,24-15-8-4-9-16-24)25-17-10-5-11-18-25/h3-11,13-18H,12,19-22H2,1-2H3,(H,32,33).
What are the key properties of 3-[4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropanoic acid?
3-[4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropanoic acid has a molecular weight of 532.66 g/mol, XLogP of 6.04, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-dioxo-5-(3-tritylsulfanylpropyl)-1,3-dioxan-5-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 70122509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).