decyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate

C28H44O5S2 — CID 141235577

IUPACdecyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate
SMILESCCCCCCCCCCOC(=O)CC(=O)C[C@H](O)CC1(CCc2ccc(O)cc2)SCCCS1
InChIInChI=1S/C28H44O5S2/c1-2-3-4-5-6-7-8-9-17-33-27(32)21-25(30)20-26(31)22-28(34-18-10-19-35-28)16-15-23-11-13-24(29)14-12-23/h11-14,26,29,31H,2-10,15-22H2,1H3/t26-/m0/s1
InChIKeyGEHYWZGQKCLQDJ-SANMLTNESA-N
MW524.79 g/mol
LogP6.68
Rot. Bonds18

About decyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate

decyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate (PubChem CID 141235577) has the molecular formula C28H44O5S2 and a molecular weight of 524.79 g/mol. Its IUPAC name is decyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate.

Molecular Properties

Compound Namedecyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate
PubChem CID141235577
Molecular FormulaC28H44O5S2
Molecular Weight524.79 g/mol
Exact Mass524.26
IUPAC Namedecyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate
SMILESCCCCCCCCCCOC(=O)CC(=O)C[C@H](O)CC1(CCc2ccc(O)cc2)SCCCS1
InChIInChI=1S/C28H44O5S2/c1-2-3-4-5-6-7-8-9-17-33-27(32)21-25(30)20-26(31)22-28(34-18-10-19-35-28)16-15-23-11-13-24(29)14-12-23/h11-14,26,29,31H,2-10,15-22H2,1H3/t26-/m0/s1
InChIKeyGEHYWZGQKCLQDJ-SANMLTNESA-N
XLogP6.68
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.79
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze decyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate 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

octadecyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate
CID 141235586
propyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate
CID 59591533
henicosan-11-yl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate
CID 59591544
3-(4-hydroxyphenyl)propyl pentacosanoate
CID 100927949
octadecyl 3-(4-hydroxyphenyl)heptanoate
CID 174400127
2-(4-hydroxyphenyl)ethyl pentanoate
CID 54186146
1-decyl-3-[10-(4-hydroxyphenyl)decyl]urea
CID 18183954
1-[3-(4-hydroxyphenyl)propyl]-3-tridecylurea
CID 19597044
1-hexadecyl-3-[3-(4-hydroxyphenyl)propyl]urea
CID 19597093
1-[2-(4-hydroxyphenyl)ethyl]-3-octadecylurea
CID 18183924
1-[3-(4-hydroxyphenyl)propyl]-3-tetradecylurea
CID 19597070
(5S,7R)-5,7-dihydroxy-1-(4-hydroxyphenyl)icosan-3-one
CID 11964340

Frequently Asked Questions

What is the IUPAC name of decyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate?
The IUPAC name of decyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate (CID 141235577) is decyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate.
What is the SMILES notation for decyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate?
The canonical SMILES for decyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate is CCCCCCCCCCOC(=O)CC(=O)C[C@H](O)CC1(CCc2ccc(O)cc2)SCCCS1.
What is the InChIKey of decyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate?
The InChIKey is GEHYWZGQKCLQDJ-SANMLTNESA-N. The full InChI is InChI=1S/C28H44O5S2/c1-2-3-4-5-6-7-8-9-17-33-27(32)21-25(30)20-26(31)22-28(34-18-10-19-35-28)16-15-23-11-13-24(29)14-12-23/h11-14,26,29,31H,2-10,15-22H2,1H3/t26-/m0/s1.
What are the key properties of decyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate?
decyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate has a molecular weight of 524.79 g/mol, XLogP of 6.68, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for decyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate is sourced from PubChem (CID 141235577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).