S-[(2R)-3-dimethoxyphosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate

C23H45O6PS2 — CID 135746104

IUPACS-[(2R)-3-dimethoxyphosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate
SMILESCCCCCCCCC(=O)SC[C@@H](COP(=O)(OC)OC)SC(=O)CCCCCCCC
InChIInChI=1S/C23H45O6PS2/c1-5-7-9-11-13-15-17-22(24)31-20-21(19-29-30(26,27-3)28-4)32-23(25)18-16-14-12-10-8-6-2/h21H,5-20H2,1-4H3/t21-/m1/s1
InChIKeyMJDDXJPTGASPLT-OAQYLSRUSA-N
MW512.72 g/mol
LogP7.79
Rot. Bonds22

About S-[(2R)-3-dimethoxyphosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate

S-[(2R)-3-dimethoxyphosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate (PubChem CID 135746104) has the molecular formula C23H45O6PS2 and a molecular weight of 512.72 g/mol. Its IUPAC name is S-[(2R)-3-dimethoxyphosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate.

Molecular Properties

Compound NameS-[(2R)-3-dimethoxyphosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate
PubChem CID135746104
Molecular FormulaC23H45O6PS2
Molecular Weight512.72 g/mol
Exact Mass512.24
IUPAC NameS-[(2R)-3-dimethoxyphosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate
SMILESCCCCCCCCC(=O)SC[C@@H](COP(=O)(OC)OC)SC(=O)CCCCCCCC
InChIInChI=1S/C23H45O6PS2/c1-5-7-9-11-13-15-17-22(24)31-20-21(19-29-30(26,27-3)28-4)32-23(25)18-16-14-12-10-8-6-2/h21H,5-20H2,1-4H3/t21-/m1/s1
InChIKeyMJDDXJPTGASPLT-OAQYLSRUSA-N
XLogP7.79
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.72
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

S-[(2R)-3-dichlorophosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate
CID 135773561
S-[(2S)-3-[hydroxy(methoxy)phosphoryl]oxy-2-pentanoylsulfanylpropyl] pentanethioate
CID 10000219
sodium [(2S)-2,3-bis(heptanoylsulfanyl)propyl] 2,3-dihydroxypropyl phosphate
CID 172873656
(3-dimethoxyphosphoryloxy-2-heptadecanoyloxypropyl) octadecanoate
CID 158292375
[(2R)-3-dimethoxyphosphoryloxy-2-hydroxypropyl] hexadecanoate
CID 66572937
S-[(2R)-1-dichlorophosphoryloxy-3-propoxypropan-2-yl] octanethioate
CID 10475655
S-[(2S)-3-dichlorophosphoryloxy-2-propanoylsulfanylpropyl] propanethioate
CID 10316045
dimethyl propyl phosphate;octadecanamide
CID 161011804
2-hydroxydodecyl dimethyl phosphate
CID 10018272
CID 175811595
CID 175811595
2,3-dihydroxypropyl methyl 5-oxodocosyl phosphate
CID 167279667
[(2R)-3-[2-(dimethylamino)ethoxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 89261482

Frequently Asked Questions

What is the IUPAC name of S-[(2R)-3-dimethoxyphosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate?
The IUPAC name of S-[(2R)-3-dimethoxyphosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate (CID 135746104) is S-[(2R)-3-dimethoxyphosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate.
What is the SMILES notation for S-[(2R)-3-dimethoxyphosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate?
The canonical SMILES for S-[(2R)-3-dimethoxyphosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate is CCCCCCCCC(=O)SC[C@@H](COP(=O)(OC)OC)SC(=O)CCCCCCCC.
What is the InChIKey of S-[(2R)-3-dimethoxyphosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate?
The InChIKey is MJDDXJPTGASPLT-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H45O6PS2/c1-5-7-9-11-13-15-17-22(24)31-20-21(19-29-30(26,27-3)28-4)32-23(25)18-16-14-12-10-8-6-2/h21H,5-20H2,1-4H3/t21-/m1/s1.
What are the key properties of S-[(2R)-3-dimethoxyphosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate?
S-[(2R)-3-dimethoxyphosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate has a molecular weight of 512.72 g/mol, XLogP of 7.79, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R)-3-dimethoxyphosphoryloxy-2-nonanoylsulfanylpropyl] nonanethioate is sourced from PubChem (CID 135746104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).