octadecyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate

C36H62O5S2 — CID 59591535

IUPACoctadecyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C[C@H](O)C[C@H](O)CC1(CCc2ccc(O)cc2)SCCCS1
InChIInChI=1S/C36H62O5S2/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/h19-22,33-34,37-39H,2-18,23-30H2,1H3/t33-,34+/m1/s1
InChIKeyMJFYJYMRAVOUED-NOCHOARKSA-N
MW639.02 g/mol
LogP9.59
Rot. Bonds26

About octadecyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate

octadecyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate (PubChem CID 59591535) has the molecular formula C36H62O5S2 and a molecular weight of 639.02 g/mol. Its IUPAC name is octadecyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate.

Molecular Properties

Compound Nameoctadecyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate
PubChem CID59591535
Molecular FormulaC36H62O5S2
Molecular Weight639.02 g/mol
Exact Mass638.40
IUPAC Nameoctadecyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C[C@H](O)C[C@H](O)CC1(CCc2ccc(O)cc2)SCCCS1
InChIInChI=1S/C36H62O5S2/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/h19-22,33-34,37-39H,2-18,23-30H2,1H3/t33-,34+/m1/s1
InChIKeyMJFYJYMRAVOUED-NOCHOARKSA-N
XLogP9.59
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.02
LogP ≤ 59.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octadecyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate?
The IUPAC name of octadecyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate (CID 59591535) is octadecyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate.
What is the SMILES notation for octadecyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate?
The canonical SMILES for octadecyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate is CCCCCCCCCCCCCCCCCCOC(=O)C[C@H](O)C[C@H](O)CC1(CCc2ccc(O)cc2)SCCCS1.
What is the InChIKey of octadecyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate?
The InChIKey is MJFYJYMRAVOUED-NOCHOARKSA-N. The full InChI is InChI=1S/C36H62O5S2/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/h19-22,33-34,37-39H,2-18,23-30H2,1H3/t33-,34+/m1/s1.
What are the key properties of octadecyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate?
octadecyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate has a molecular weight of 639.02 g/mol, XLogP of 9.59, 26 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate is sourced from PubChem (CID 59591535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).