benzyl 6-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypentyl)sulfinylpropylsulfinyl]-2,2-dimethylhexanoate

C32H46O6S2 — CID 70011942

IUPACbenzyl 6-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypentyl)sulfinylpropylsulfinyl]-2,2-dimethylhexanoate
SMILESCC(C)(CCCCS(=O)CCCS(=O)CCCC(C)(C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H46O6S2/c1-31(2,29(33)37-25-27-15-7-5-8-16-27)19-11-12-21-39(35)23-14-24-40(36)22-13-20-32(3,4)30(34)38-26-28-17-9-6-10-18-28/h5-10,15-18H,11-14,19-26H2,1-4H3
InChIKeyZWBVAZUJPGBGJP-UHFFFAOYSA-N
MW590.85 g/mol
LogP6.36
Rot. Bonds19

About benzyl 6-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypentyl)sulfinylpropylsulfinyl]-2,2-dimethylhexanoate

benzyl 6-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypentyl)sulfinylpropylsulfinyl]-2,2-dimethylhexanoate (PubChem CID 70011942) has the molecular formula C32H46O6S2 and a molecular weight of 590.85 g/mol. Its IUPAC name is benzyl 6-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypentyl)sulfinylpropylsulfinyl]-2,2-dimethylhexanoate.

Molecular Properties

Compound Namebenzyl 6-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypentyl)sulfinylpropylsulfinyl]-2,2-dimethylhexanoate
PubChem CID70011942
Molecular FormulaC32H46O6S2
Molecular Weight590.85 g/mol
Exact Mass590.27
IUPAC Namebenzyl 6-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypentyl)sulfinylpropylsulfinyl]-2,2-dimethylhexanoate
SMILESCC(C)(CCCCS(=O)CCCS(=O)CCCC(C)(C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H46O6S2/c1-31(2,29(33)37-25-27-15-7-5-8-16-27)19-11-12-21-39(35)23-14-24-40(36)22-13-20-32(3,4)30(34)38-26-28-17-9-6-10-18-28/h5-10,15-18H,11-14,19-26H2,1-4H3
InChIKeyZWBVAZUJPGBGJP-UHFFFAOYSA-N
XLogP6.36
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.85
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 6-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypentyl)sulfinylpropylsulfinyl]-2,2-dimethylhexanoate with MolForge

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

Launch Full Analysis

Related Compounds

4-[2-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfinylethylsulfinyl]-2,2-dimethylbutanoic acid
CID 18752649
dibenzyl 2,2,12,12-tetramethyl-5,9-dioxotridecanedioate
CID 10185803
benzyl 5-amino-2,2-dimethyl-5-oxopentanoate
CID 167080200
benzyl 2,2-dimethyl-5-oxopentanoate
CID 86616388
6-[(5,5-dimethyl-6-oxo-6-phenylmethoxyhexyl)carbamothioylamino]-2,2-dimethylhexanoic acid
CID 87985214
benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate
CID 10164871
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate
CID 146490223
dibenzyl 2-(10-iododecyl)-2-methylpropanedioate
CID 10962778
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
benzyl 8-hydroxy-2,2,14,14-tetramethyl-15-oxohexadecanoate;diphenyl 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate
CID 91144765

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypentyl)sulfinylpropylsulfinyl]-2,2-dimethylhexanoate?
The IUPAC name of benzyl 6-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypentyl)sulfinylpropylsulfinyl]-2,2-dimethylhexanoate (CID 70011942) is benzyl 6-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypentyl)sulfinylpropylsulfinyl]-2,2-dimethylhexanoate.
What is the SMILES notation for benzyl 6-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypentyl)sulfinylpropylsulfinyl]-2,2-dimethylhexanoate?
The canonical SMILES for benzyl 6-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypentyl)sulfinylpropylsulfinyl]-2,2-dimethylhexanoate is CC(C)(CCCCS(=O)CCCS(=O)CCCC(C)(C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypentyl)sulfinylpropylsulfinyl]-2,2-dimethylhexanoate?
The InChIKey is ZWBVAZUJPGBGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O6S2/c1-31(2,29(33)37-25-27-15-7-5-8-16-27)19-11-12-21-39(35)23-14-24-40(36)22-13-20-32(3,4)30(34)38-26-28-17-9-6-10-18-28/h5-10,15-18H,11-14,19-26H2,1-4H3.
What are the key properties of benzyl 6-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypentyl)sulfinylpropylsulfinyl]-2,2-dimethylhexanoate?
benzyl 6-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypentyl)sulfinylpropylsulfinyl]-2,2-dimethylhexanoate has a molecular weight of 590.85 g/mol, XLogP of 6.36, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypentyl)sulfinylpropylsulfinyl]-2,2-dimethylhexanoate is sourced from PubChem (CID 70011942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).