[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] tridecanoate;molecular hydrogen;S-tetradeca-1,3,5,7,9,11,13-heptaynyl ethanethioate

C33H60O6S — CID 159887277

IUPAC[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] tridecanoate;molecular hydrogen;S-tetradeca-1,3,5,7,9,11,13-heptaynyl ethanethioate
SMILESC#CC#CC#CC#CC#CC#CC#CSC(C)=O.CCCCCCCCCCCCC(=O)O[C@H](CO)COCO.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C17H34O5.C16H4OS.11H2/c1-2-3-4-5-6-7-8-9-10-11-12-17(20)22-16(13-18)14-21-15-19;1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17;;;;;;;;;;;/h16,18-19H,2-15H2,1H3;1H,2H3;11*1H/t16-;;;;;;;;;;;;/m1............/s1
InChIKeyNUHIISJRFNKBIU-JPLJSMPXSA-N
MW584.90 g/mol
LogP6.75
Rot. Bonds16

About [(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] tridecanoate;molecular hydrogen;S-tetradeca-1,3,5,7,9,11,13-heptaynyl ethanethioate

[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] tridecanoate;molecular hydrogen;S-tetradeca-1,3,5,7,9,11,13-heptaynyl ethanethioate (PubChem CID 159887277) has the molecular formula C33H60O6S and a molecular weight of 584.90 g/mol. Its IUPAC name is [(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] tridecanoate;molecular hydrogen;S-tetradeca-1,3,5,7,9,11,13-heptaynyl ethanethioate.

Molecular Properties

Compound Name[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] tridecanoate;molecular hydrogen;S-tetradeca-1,3,5,7,9,11,13-heptaynyl ethanethioate
PubChem CID159887277
Molecular FormulaC33H60O6S
Molecular Weight584.90 g/mol
Exact Mass584.41
IUPAC Name[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] tridecanoate;molecular hydrogen;S-tetradeca-1,3,5,7,9,11,13-heptaynyl ethanethioate
SMILESC#CC#CC#CC#CC#CC#CC#CSC(C)=O.CCCCCCCCCCCCC(=O)O[C@H](CO)COCO.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C17H34O5.C16H4OS.11H2/c1-2-3-4-5-6-7-8-9-10-11-12-17(20)22-16(13-18)14-21-15-19;1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17;;;;;;;;;;;/h16,18-19H,2-15H2,1H3;1H,2H3;11*1H/t16-;;;;;;;;;;;;/m1............/s1
InChIKeyNUHIISJRFNKBIU-JPLJSMPXSA-N
XLogP6.75
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.90
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethanethioic S-acid;[(2S)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] pentadecanoate;molecular hydrogen
CID 159988484
ethanethioic S-acid;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen
CID 161384016
acetamide;[(2S)-2-dodecanoyloxy-3-hydroxypropyl] trideca-2,4,6,8,10,12-hexaynoate;molecular hydrogen
CID 159671221
[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] pentadecanoate
CID 59520968
[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] tetradecanoate
CID 59520994
[(2S)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] hexadecanoate
CID 59520981
azane;[(2S)-1-hydroxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tridecanoate;molecular hydrogen
CID 160620006
[(2R)-3-hydroxy-2-tridecanoyloxypropyl] pentadeca-2,4,6,8,10,12,14-heptaynoate
CID 59520720
[(2R)-1-hydroxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropan-2-yl] hexadecanoate
CID 59520895
S-hexadeca-1,3,5,7,9,11,13,15-octaynyl butanethioate;[(2R)-1-(hydroxymethoxy)-3-[hydroxy-[(3R,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate;molecular hydrogen
CID 158862813
[2-(2-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynylsulfanylacetyl)oxy-3-hexadecanoyloxypropyl] hexadecanoate
CID 59715517
(1-dodecoxy-3-hydroxypropan-2-yl) tetradecanoate
CID 10367472

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] tridecanoate;molecular hydrogen;S-tetradeca-1,3,5,7,9,11,13-heptaynyl ethanethioate?
The IUPAC name of [(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] tridecanoate;molecular hydrogen;S-tetradeca-1,3,5,7,9,11,13-heptaynyl ethanethioate (CID 159887277) is [(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] tridecanoate;molecular hydrogen;S-tetradeca-1,3,5,7,9,11,13-heptaynyl ethanethioate.
What is the SMILES notation for [(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] tridecanoate;molecular hydrogen;S-tetradeca-1,3,5,7,9,11,13-heptaynyl ethanethioate?
The canonical SMILES for [(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] tridecanoate;molecular hydrogen;S-tetradeca-1,3,5,7,9,11,13-heptaynyl ethanethioate is C#CC#CC#CC#CC#CC#CC#CSC(C)=O.CCCCCCCCCCCCC(=O)O[C@H](CO)COCO.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of [(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] tridecanoate;molecular hydrogen;S-tetradeca-1,3,5,7,9,11,13-heptaynyl ethanethioate?
The InChIKey is NUHIISJRFNKBIU-JPLJSMPXSA-N. The full InChI is InChI=1S/C17H34O5.C16H4OS.11H2/c1-2-3-4-5-6-7-8-9-10-11-12-17(20)22-16(13-18)14-21-15-19;1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17;;;;;;;;;;;/h16,18-19H,2-15H2,1H3;1H,2H3;11*1H/t16-;;;;;;;;;;;;/m1............/s1.
What are the key properties of [(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] tridecanoate;molecular hydrogen;S-tetradeca-1,3,5,7,9,11,13-heptaynyl ethanethioate?
[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] tridecanoate;molecular hydrogen;S-tetradeca-1,3,5,7,9,11,13-heptaynyl ethanethioate has a molecular weight of 584.90 g/mol, XLogP of 6.75, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] tridecanoate;molecular hydrogen;S-tetradeca-1,3,5,7,9,11,13-heptaynyl ethanethioate is sourced from PubChem (CID 159887277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).