1-O-(5,6-dihydroxyhexyl) 5-O-methyl 4-(benzenecarbonothioylsulfanyl)-2,4-dimethyl-2-(2-methyl-2-phenylpropyl)pentanedioate

C31H42O6S2 — CID 126608950

IUPAC1-O-(5,6-dihydroxyhexyl) 5-O-methyl 4-(benzenecarbonothioylsulfanyl)-2,4-dimethyl-2-(2-methyl-2-phenylpropyl)pentanedioate
SMILESCOC(=O)C(C)(CC(C)(CC(C)(C)c1ccccc1)C(=O)OCCCCC(O)CO)SC(=S)c1ccccc1
InChIInChI=1S/C31H42O6S2/c1-29(2,24-16-10-7-11-17-24)21-30(3,27(34)37-19-13-12-18-25(33)20-32)22-31(4,28(35)36-5)39-26(38)23-14-8-6-9-15-23/h6-11,14-17,25,32-33H,12-13,18-22H2,1-5H3
InChIKeyVFJUWSIWONJSDO-UHFFFAOYSA-N
MW574.81 g/mol
LogP5.86
Rot. Bonds15

About 1-O-(5,6-dihydroxyhexyl) 5-O-methyl 4-(benzenecarbonothioylsulfanyl)-2,4-dimethyl-2-(2-methyl-2-phenylpropyl)pentanedioate

1-O-(5,6-dihydroxyhexyl) 5-O-methyl 4-(benzenecarbonothioylsulfanyl)-2,4-dimethyl-2-(2-methyl-2-phenylpropyl)pentanedioate (PubChem CID 126608950) has the molecular formula C31H42O6S2 and a molecular weight of 574.81 g/mol. Its IUPAC name is 1-O-(5,6-dihydroxyhexyl) 5-O-methyl 4-(benzenecarbonothioylsulfanyl)-2,4-dimethyl-2-(2-methyl-2-phenylpropyl)pentanedioate.

Molecular Properties

Compound Name1-O-(5,6-dihydroxyhexyl) 5-O-methyl 4-(benzenecarbonothioylsulfanyl)-2,4-dimethyl-2-(2-methyl-2-phenylpropyl)pentanedioate
PubChem CID126608950
Molecular FormulaC31H42O6S2
Molecular Weight574.81 g/mol
Exact Mass574.24
IUPAC Name1-O-(5,6-dihydroxyhexyl) 5-O-methyl 4-(benzenecarbonothioylsulfanyl)-2,4-dimethyl-2-(2-methyl-2-phenylpropyl)pentanedioate
SMILESCOC(=O)C(C)(CC(C)(CC(C)(C)c1ccccc1)C(=O)OCCCCC(O)CO)SC(=S)c1ccccc1
InChIInChI=1S/C31H42O6S2/c1-29(2,24-16-10-7-11-17-24)21-30(3,27(34)37-19-13-12-18-25(33)20-32)22-31(4,28(35)36-5)39-26(38)23-14-8-6-9-15-23/h6-11,14-17,25,32-33H,12-13,18-22H2,1-5H3
InChIKeyVFJUWSIWONJSDO-UHFFFAOYSA-N
XLogP5.86
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.81
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-O-(5,6-dihydroxyhexyl) 5-O-methyl 4-(benzenecarbonothioylsulfanyl)-2,4-dimethyl-2-(2-methyl-2-phenylpropyl)pentanedioate 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

5,6-dihydroxyhexyl 2-[2-(benzenecarbonothioylsulfanyl)-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;5,6-dihydroxyhexyl 2-methylprop-2-enoate;phenylboronic acid;4-(2-phenyl-1,3,2-dioxaborolan-4-yl)butyl 2-[2-(3-butoxy-3-oxopropyl)sulfanyl-2-phenylethyl]-2,4-dimethyl-4-phenylpentanoate;2-phenylpropan-2-yl benzenecarbodithioate
CID 159148831
methyl 2-amino-2,4-dimethyl-4-phenylpentanoate
CID 14899524
8-methylnonyl 2-methoxy-2-phenylpropanoate
CID 140794880
(2S)-6-trityloxyhexane-1,2-diol
CID 100961940
methyl benzoate;propane-1,2,3-triol
CID 141209730
methyl 2-[(1-methoxy-2,4-dimethyl-1-oxo-4-phenylpentan-2-yl)diazenyl]-2,4-dimethyl-4-phenylpentanoate
CID 14899540
fluoro 2-(benzenecarbonothioylsulfanyl)-2-methylpropanoate
CID 144720077
benzoic acid;bis(propane-1,2,3-triol)
CID 68987923
[methyl-bis(trimethylsilyloxy)silyl] 2-(benzenecarbonothioylsulfanyl)-4-isocyano-2,4-dimethylpentanoate
CID 123689881
1-O-[[4-[[6-(benzenecarbonothioylsulfanyl)-4-cyano-4-methyl-6-phenylhexanoyl]oxymethyl]triazol-1-yl]methyl] 5-O-hexyl 2-(benzenecarbonothioylsulfanyl)-4-[2-cyano-5-[3-[methoxy(dimethyl)silyl]propylamino]-2-methyl-5-oxopentyl]-2,4-dimethylpentanedioate
CID 59536953
7-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-[2-(2-hydroxyethyldisulfanyl)ethyl] 2-(benzenecarbonothioylsulfanyl)-4-cyano-2,4-dimethylheptanedioate
CID 139213577
3-(2-methyl-2-phenylpropyl)sulfanylpropane-1,2-diol
CID 159407193

Frequently Asked Questions

What is the IUPAC name of 1-O-(5,6-dihydroxyhexyl) 5-O-methyl 4-(benzenecarbonothioylsulfanyl)-2,4-dimethyl-2-(2-methyl-2-phenylpropyl)pentanedioate?
The IUPAC name of 1-O-(5,6-dihydroxyhexyl) 5-O-methyl 4-(benzenecarbonothioylsulfanyl)-2,4-dimethyl-2-(2-methyl-2-phenylpropyl)pentanedioate (CID 126608950) is 1-O-(5,6-dihydroxyhexyl) 5-O-methyl 4-(benzenecarbonothioylsulfanyl)-2,4-dimethyl-2-(2-methyl-2-phenylpropyl)pentanedioate.
What is the SMILES notation for 1-O-(5,6-dihydroxyhexyl) 5-O-methyl 4-(benzenecarbonothioylsulfanyl)-2,4-dimethyl-2-(2-methyl-2-phenylpropyl)pentanedioate?
The canonical SMILES for 1-O-(5,6-dihydroxyhexyl) 5-O-methyl 4-(benzenecarbonothioylsulfanyl)-2,4-dimethyl-2-(2-methyl-2-phenylpropyl)pentanedioate is COC(=O)C(C)(CC(C)(CC(C)(C)c1ccccc1)C(=O)OCCCCC(O)CO)SC(=S)c1ccccc1.
What is the InChIKey of 1-O-(5,6-dihydroxyhexyl) 5-O-methyl 4-(benzenecarbonothioylsulfanyl)-2,4-dimethyl-2-(2-methyl-2-phenylpropyl)pentanedioate?
The InChIKey is VFJUWSIWONJSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O6S2/c1-29(2,24-16-10-7-11-17-24)21-30(3,27(34)37-19-13-12-18-25(33)20-32)22-31(4,28(35)36-5)39-26(38)23-14-8-6-9-15-23/h6-11,14-17,25,32-33H,12-13,18-22H2,1-5H3.
What are the key properties of 1-O-(5,6-dihydroxyhexyl) 5-O-methyl 4-(benzenecarbonothioylsulfanyl)-2,4-dimethyl-2-(2-methyl-2-phenylpropyl)pentanedioate?
1-O-(5,6-dihydroxyhexyl) 5-O-methyl 4-(benzenecarbonothioylsulfanyl)-2,4-dimethyl-2-(2-methyl-2-phenylpropyl)pentanedioate has a molecular weight of 574.81 g/mol, XLogP of 5.86, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(5,6-dihydroxyhexyl) 5-O-methyl 4-(benzenecarbonothioylsulfanyl)-2,4-dimethyl-2-(2-methyl-2-phenylpropyl)pentanedioate is sourced from PubChem (CID 126608950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).