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

C36H60O5S2 — CID 141235586

IUPACoctadecyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CC(=O)C[C@H](O)CC1(CCc2ccc(O)cc2)SCCCS1
InChIInChI=1S/C36H60O5S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-41-35(40)29-33(38)28-34(39)30-36(42-26-18-27-43-36)24-23-31-19-21-32(37)22-20-31/h19-22,34,37,39H,2-18,23-30H2,1H3/t34-/m0/s1
InChIKeyJCBCSWHVEWPEOU-UMSFTDKQSA-N
MW637.01 g/mol
LogP9.80
Rot. Bonds26

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

octadecyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate (PubChem CID 141235586) has the molecular formula C36H60O5S2 and a molecular weight of 637.01 g/mol. Its IUPAC name is octadecyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate.

Molecular Properties

Compound Nameoctadecyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate
PubChem CID141235586
Molecular FormulaC36H60O5S2
Molecular Weight637.01 g/mol
Exact Mass636.39
IUPAC Nameoctadecyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CC(=O)C[C@H](O)CC1(CCc2ccc(O)cc2)SCCCS1
InChIInChI=1S/C36H60O5S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-41-35(40)29-33(38)28-34(39)30-36(42-26-18-27-43-36)24-23-31-19-21-32(37)22-20-31/h19-22,34,37,39H,2-18,23-30H2,1H3/t34-/m0/s1
InChIKeyJCBCSWHVEWPEOU-UMSFTDKQSA-N
XLogP9.80
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.01
LogP ≤ 59.80
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'}

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Related Compounds

decyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate
CID 141235577
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 octadecyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate?
The IUPAC name of octadecyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate (CID 141235586) is octadecyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate.
What is the SMILES notation for octadecyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate?
The canonical SMILES for octadecyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate is CCCCCCCCCCCCCCCCCCOC(=O)CC(=O)C[C@H](O)CC1(CCc2ccc(O)cc2)SCCCS1.
What is the InChIKey of octadecyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate?
The InChIKey is JCBCSWHVEWPEOU-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H60O5S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-41-35(40)29-33(38)28-34(39)30-36(42-26-18-27-43-36)24-23-31-19-21-32(37)22-20-31/h19-22,34,37,39H,2-18,23-30H2,1H3/t34-/m0/s1.
What are the key properties of octadecyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate?
octadecyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate has a molecular weight of 637.01 g/mol, XLogP of 9.80, 26 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl (5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoate is sourced from PubChem (CID 141235586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).