[(2R)-1-(15-formyloxypentadecylsulfanyl)-3-phosphonooxypropan-2-yl] tridecanoate

C32H63O8PS — CID 59522205

IUPAC[(2R)-1-(15-formyloxypentadecylsulfanyl)-3-phosphonooxypropan-2-yl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)O[C@H](COP(=O)(O)O)CSCCCCCCCCCCCCCCCOC=O
InChIInChI=1S/C32H63O8PS/c1-2-3-4-5-6-7-13-16-19-22-25-32(34)40-31(28-39-41(35,36)37)29-42-27-24-21-18-15-12-10-8-9-11-14-17-20-23-26-38-30-33/h30-31H,2-29H2,1H3,(H2,35,36,37)/t31-/m1/s1
InChIKeyOPVRDEQOSSYOOJ-WJOKGBTCSA-N
MW638.89 g/mol
LogP9.30
Rot. Bonds34

About [(2R)-1-(15-formyloxypentadecylsulfanyl)-3-phosphonooxypropan-2-yl] tridecanoate

[(2R)-1-(15-formyloxypentadecylsulfanyl)-3-phosphonooxypropan-2-yl] tridecanoate (PubChem CID 59522205) has the molecular formula C32H63O8PS and a molecular weight of 638.89 g/mol. Its IUPAC name is [(2R)-1-(15-formyloxypentadecylsulfanyl)-3-phosphonooxypropan-2-yl] tridecanoate.

Molecular Properties

Compound Name[(2R)-1-(15-formyloxypentadecylsulfanyl)-3-phosphonooxypropan-2-yl] tridecanoate
PubChem CID59522205
Molecular FormulaC32H63O8PS
Molecular Weight638.89 g/mol
Exact Mass638.40
IUPAC Name[(2R)-1-(15-formyloxypentadecylsulfanyl)-3-phosphonooxypropan-2-yl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)O[C@H](COP(=O)(O)O)CSCCCCCCCCCCCCCCCOC=O
InChIInChI=1S/C32H63O8PS/c1-2-3-4-5-6-7-13-16-19-22-25-32(34)40-31(28-39-41(35,36)37)29-42-27-24-21-18-15-12-10-8-9-11-14-17-20-23-26-38-30-33/h30-31H,2-29H2,1H3,(H2,35,36,37)/t31-/m1/s1
InChIKeyOPVRDEQOSSYOOJ-WJOKGBTCSA-N
XLogP9.30
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.89
LogP ≤ 59.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(13-formyloxytridecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate
CID 59521344
[(2R)-1-(10-formyloxydecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate
CID 59521812
disodium;[(2R)-3-(9-formyloxynonylsulfanyl)-2-pentadecanoyloxypropyl] phosphate
CID 59521032
disodium;[(2R)-3-(12-formyloxydodecylsulfanyl)-2-tetradecanoyloxypropyl] phosphate
CID 59520678
disodium;[(2R)-3-(13-formyloxytridecylsulfanyl)-2-undecanoyloxypropyl] phosphate
CID 59521338
disodium;[(2R)-3-(13-formyloxytridecylsulfanyl)-2-pentadecanoyloxypropyl] phosphate
CID 59521012
[(2S)-1-(9-formyloxynonylamino)-3-phosphonooxypropan-2-yl] decanoate
CID 59522195
[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate
CID 52929647
(1-hexadecoxy-3-phosphonooxypropan-2-yl) tetradecanoate
CID 10054421
[(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] heptadecanoate
CID 52929645
[(2S)-2-decoxy-3-dodecylsulfanylpropyl] dihydrogen phosphate
CID 59819538
[(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (Z)-hexadec-9-enoate
CID 52929611

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(15-formyloxypentadecylsulfanyl)-3-phosphonooxypropan-2-yl] tridecanoate?
The IUPAC name of [(2R)-1-(15-formyloxypentadecylsulfanyl)-3-phosphonooxypropan-2-yl] tridecanoate (CID 59522205) is [(2R)-1-(15-formyloxypentadecylsulfanyl)-3-phosphonooxypropan-2-yl] tridecanoate.
What is the SMILES notation for [(2R)-1-(15-formyloxypentadecylsulfanyl)-3-phosphonooxypropan-2-yl] tridecanoate?
The canonical SMILES for [(2R)-1-(15-formyloxypentadecylsulfanyl)-3-phosphonooxypropan-2-yl] tridecanoate is CCCCCCCCCCCCC(=O)O[C@H](COP(=O)(O)O)CSCCCCCCCCCCCCCCCOC=O.
What is the InChIKey of [(2R)-1-(15-formyloxypentadecylsulfanyl)-3-phosphonooxypropan-2-yl] tridecanoate?
The InChIKey is OPVRDEQOSSYOOJ-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H63O8PS/c1-2-3-4-5-6-7-13-16-19-22-25-32(34)40-31(28-39-41(35,36)37)29-42-27-24-21-18-15-12-10-8-9-11-14-17-20-23-26-38-30-33/h30-31H,2-29H2,1H3,(H2,35,36,37)/t31-/m1/s1.
What are the key properties of [(2R)-1-(15-formyloxypentadecylsulfanyl)-3-phosphonooxypropan-2-yl] tridecanoate?
[(2R)-1-(15-formyloxypentadecylsulfanyl)-3-phosphonooxypropan-2-yl] tridecanoate has a molecular weight of 638.89 g/mol, XLogP of 9.30, 34 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(15-formyloxypentadecylsulfanyl)-3-phosphonooxypropan-2-yl] tridecanoate is sourced from PubChem (CID 59522205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).