2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);heptanethioic S-acid

C63H104O14S — CID 173394057

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);heptanethioic S-acid
SMILESCC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CCCCCCC(=O)S.OCC(CO)(CO)CO
InChIInChI=1S/3C17H26O3.C7H14OS.C5H12O4/c3*1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;1-2-3-4-5-6-7(8)9;6-1-5(2-7,3-8)4-9/h3*9-10,20H,7-8H2,1-6H3,(H,18,19);2-6H2,1H3,(H,8,9);6-9H,1-4H2
InChIKeyYKSGXILTZIKUKB-UHFFFAOYSA-N
MW1117.58 g/mol
LogP12.37
Rot. Bonds18

About 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);heptanethioic S-acid

2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);heptanethioic S-acid (PubChem CID 173394057) has the molecular formula C63H104O14S and a molecular weight of 1117.58 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);heptanethioic S-acid.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);heptanethioic S-acid
PubChem CID173394057
Molecular FormulaC63H104O14S
Molecular Weight1117.58 g/mol
Exact Mass1116.71
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);heptanethioic S-acid
SMILESCC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CCCCCCC(=O)S.OCC(CO)(CO)CO
InChIInChI=1S/3C17H26O3.C7H14OS.C5H12O4/c3*1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;1-2-3-4-5-6-7(8)9;6-1-5(2-7,3-8)4-9/h3*9-10,20H,7-8H2,1-6H3,(H,18,19);2-6H2,1H3,(H,8,9);6-9H,1-4H2
InChIKeyYKSGXILTZIKUKB-UHFFFAOYSA-N
XLogP12.37
TPSA270.58 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001117.58
LogP ≤ 512.37
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);heptanethioic S-acid 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

2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid);pentadecanethioic S-acid
CID 173394022
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid)
CID 53442841
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octadecanoic acid;bis(propan-2-ol);titanium
CID 59746986
bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2,2-dimethylpropane-1,3-diol
CID 87082083
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octyl formate
CID 174916179
acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 162335538
tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
CID 159818911
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl octadecanoate
CID 19613985
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane
CID 159967546
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);nonanethioic S-acid
CID 121377184
bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethenylsulfanylethene;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 175807433
2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanoic acid);pentadecanethioic S-acid
CID 173394013

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);heptanethioic S-acid?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);heptanethioic S-acid (CID 173394057) is 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);heptanethioic S-acid.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);heptanethioic S-acid?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);heptanethioic S-acid is CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O.CCCCCCC(=O)S.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);heptanethioic S-acid?
The InChIKey is YKSGXILTZIKUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H26O3.C7H14OS.C5H12O4/c3*1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;1-2-3-4-5-6-7(8)9;6-1-5(2-7,3-8)4-9/h3*9-10,20H,7-8H2,1-6H3,(H,18,19);2-6H2,1H3,(H,8,9);6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);heptanethioic S-acid?
2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);heptanethioic S-acid has a molecular weight of 1117.58 g/mol, XLogP of 12.37, 18 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);heptanethioic S-acid is sourced from PubChem (CID 173394057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).