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

C28H46O5S2 — CID 59591537

IUPACdecyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate
SMILESCCCCCCCCCCOC(=O)C[C@H](O)C[C@H](O)CC1(CCc2ccc(O)cc2)SCCCS1
InChIInChI=1S/C28H46O5S2/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/h11-14,25-26,29-31H,2-10,15-22H2,1H3/t25-,26+/m1/s1
InChIKeyWKXYTMYJAAPUAG-FTJBHMTQSA-N
MW526.81 g/mol
LogP6.47
Rot. Bonds18

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

decyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate (PubChem CID 59591537) has the molecular formula C28H46O5S2 and a molecular weight of 526.81 g/mol. Its IUPAC name is decyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate.

Molecular Properties

Compound Namedecyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate
PubChem CID59591537
Molecular FormulaC28H46O5S2
Molecular Weight526.81 g/mol
Exact Mass526.28
IUPAC Namedecyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate
SMILESCCCCCCCCCCOC(=O)C[C@H](O)C[C@H](O)CC1(CCc2ccc(O)cc2)SCCCS1
InChIInChI=1S/C28H46O5S2/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/h11-14,25-26,29-31H,2-10,15-22H2,1H3/t25-,26+/m1/s1
InChIKeyWKXYTMYJAAPUAG-FTJBHMTQSA-N
XLogP6.47
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.81
LogP ≤ 56.47
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 decyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate?
The IUPAC name of decyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate (CID 59591537) is decyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate.
What is the SMILES notation for decyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate?
The canonical SMILES for decyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate is CCCCCCCCCCOC(=O)C[C@H](O)C[C@H](O)CC1(CCc2ccc(O)cc2)SCCCS1.
What is the InChIKey of decyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate?
The InChIKey is WKXYTMYJAAPUAG-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H46O5S2/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/h11-14,25-26,29-31H,2-10,15-22H2,1H3/t25-,26+/m1/s1.
What are the key properties of decyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate?
decyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate has a molecular weight of 526.81 g/mol, XLogP of 6.47, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for decyl (3R,5S)-3,5-dihydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexanoate is sourced from PubChem (CID 59591537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).