[(2R)-1-(13-formyloxytridecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate

C29H57O8PS — CID 59521344

IUPAC[(2R)-1-(13-formyloxytridecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](COP(=O)(O)O)CSCCCCCCCCCCCCCOC=O
InChIInChI=1S/C29H57O8PS/c1-2-3-4-5-6-10-13-16-19-22-29(31)37-28(25-36-38(32,33)34)26-39-24-21-18-15-12-9-7-8-11-14-17-20-23-35-27-30/h27-28H,2-26H2,1H3,(H2,32,33,34)/t28-/m1/s1
InChIKeyCLSDUZROIDTTAQ-MUUNZHRXSA-N
MW596.81 g/mol
LogP8.13
Rot. Bonds31

About [(2R)-1-(13-formyloxytridecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate

[(2R)-1-(13-formyloxytridecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate (PubChem CID 59521344) has the molecular formula C29H57O8PS and a molecular weight of 596.81 g/mol. Its IUPAC name is [(2R)-1-(13-formyloxytridecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate.

Molecular Properties

Compound Name[(2R)-1-(13-formyloxytridecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate
PubChem CID59521344
Molecular FormulaC29H57O8PS
Molecular Weight596.81 g/mol
Exact Mass596.35
IUPAC Name[(2R)-1-(13-formyloxytridecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](COP(=O)(O)O)CSCCCCCCCCCCCCCOC=O
InChIInChI=1S/C29H57O8PS/c1-2-3-4-5-6-10-13-16-19-22-29(31)37-28(25-36-38(32,33)34)26-39-24-21-18-15-12-9-7-8-11-14-17-20-23-35-27-30/h27-28H,2-26H2,1H3,(H2,32,33,34)/t28-/m1/s1
InChIKeyCLSDUZROIDTTAQ-MUUNZHRXSA-N
XLogP8.13
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.81
LogP ≤ 58.13
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-(10-formyloxydecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate
CID 59521812
[(2R)-1-(15-formyloxypentadecylsulfanyl)-3-phosphonooxypropan-2-yl] tridecanoate
CID 59522205
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
disodium;[(2R)-3-(9-formyloxynonylsulfanyl)-2-pentadecanoyloxypropyl] phosphate
CID 59521032
[(2S)-1-(9-formyloxynonylamino)-3-phosphonooxypropan-2-yl] decanoate
CID 59522195
[(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] heptadecanoate
CID 52929645
[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate
CID 52929647
(1-hexadecoxy-3-phosphonooxypropan-2-yl) tetradecanoate
CID 10054421
[(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-(13-formyloxytridecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate?
The IUPAC name of [(2R)-1-(13-formyloxytridecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate (CID 59521344) is [(2R)-1-(13-formyloxytridecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate.
What is the SMILES notation for [(2R)-1-(13-formyloxytridecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate?
The canonical SMILES for [(2R)-1-(13-formyloxytridecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@H](COP(=O)(O)O)CSCCCCCCCCCCCCCOC=O.
What is the InChIKey of [(2R)-1-(13-formyloxytridecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate?
The InChIKey is CLSDUZROIDTTAQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H57O8PS/c1-2-3-4-5-6-10-13-16-19-22-29(31)37-28(25-36-38(32,33)34)26-39-24-21-18-15-12-9-7-8-11-14-17-20-23-35-27-30/h27-28H,2-26H2,1H3,(H2,32,33,34)/t28-/m1/s1.
What are the key properties of [(2R)-1-(13-formyloxytridecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate?
[(2R)-1-(13-formyloxytridecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate has a molecular weight of 596.81 g/mol, XLogP of 8.13, 31 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(13-formyloxytridecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate is sourced from PubChem (CID 59521344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).