dihydroxy-[(2S)-2-methoxy-3-[(Z)-octadec-9-enoxy]propoxy]-sulfanylidene-λ5-phosphane

C22H45O5PS — CID 56947064

IUPACdihydroxy-[(2S)-2-methoxy-3-[(Z)-octadec-9-enoxy]propoxy]-sulfanylidene-λ5-phosphane
SMILESCCCCCCCC/C=C\CCCCCCCCOC[C@@H](COP(O)(O)=S)OC
InChIInChI=1S/C22H45O5PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-20-22(25-2)21-27-28(23,24)29/h10-11,22H,3-9,12-21H2,1-2H3,(H2,23,24,29)/b11-10-/t22-/m0/s1
InChIKeyFEHMGBUAJYEJMW-YRBAHSOBSA-N
MW452.64 g/mol
LogP6.28
Rot. Bonds22

About dihydroxy-[(2S)-2-methoxy-3-[(Z)-octadec-9-enoxy]propoxy]-sulfanylidene-λ5-phosphane

dihydroxy-[(2S)-2-methoxy-3-[(Z)-octadec-9-enoxy]propoxy]-sulfanylidene-λ5-phosphane (PubChem CID 56947064) has the molecular formula C22H45O5PS and a molecular weight of 452.64 g/mol. Its IUPAC name is dihydroxy-[(2S)-2-methoxy-3-[(Z)-octadec-9-enoxy]propoxy]-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namedihydroxy-[(2S)-2-methoxy-3-[(Z)-octadec-9-enoxy]propoxy]-sulfanylidene-λ5-phosphane
PubChem CID56947064
Molecular FormulaC22H45O5PS
Molecular Weight452.64 g/mol
Exact Mass452.27
IUPAC Namedihydroxy-[(2S)-2-methoxy-3-[(Z)-octadec-9-enoxy]propoxy]-sulfanylidene-λ5-phosphane
SMILESCCCCCCCC/C=C\CCCCCCCCOC[C@@H](COP(O)(O)=S)OC
InChIInChI=1S/C22H45O5PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-20-22(25-2)21-27-28(23,24)29/h10-11,22H,3-9,12-21H2,1-2H3,(H2,23,24,29)/b11-10-/t22-/m0/s1
InChIKeyFEHMGBUAJYEJMW-YRBAHSOBSA-N
XLogP6.28
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dihydroxy-[(2S)-2-methoxy-3-[(Z)-octadec-9-enoxy]propoxy]-sulfanylidene-λ5-phosphane?
The IUPAC name of dihydroxy-[(2S)-2-methoxy-3-[(Z)-octadec-9-enoxy]propoxy]-sulfanylidene-λ5-phosphane (CID 56947064) is dihydroxy-[(2S)-2-methoxy-3-[(Z)-octadec-9-enoxy]propoxy]-sulfanylidene-λ5-phosphane.
What is the SMILES notation for dihydroxy-[(2S)-2-methoxy-3-[(Z)-octadec-9-enoxy]propoxy]-sulfanylidene-λ5-phosphane?
The canonical SMILES for dihydroxy-[(2S)-2-methoxy-3-[(Z)-octadec-9-enoxy]propoxy]-sulfanylidene-λ5-phosphane is CCCCCCCC/C=C\CCCCCCCCOC[C@@H](COP(O)(O)=S)OC.
What is the InChIKey of dihydroxy-[(2S)-2-methoxy-3-[(Z)-octadec-9-enoxy]propoxy]-sulfanylidene-λ5-phosphane?
The InChIKey is FEHMGBUAJYEJMW-YRBAHSOBSA-N. The full InChI is InChI=1S/C22H45O5PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-20-22(25-2)21-27-28(23,24)29/h10-11,22H,3-9,12-21H2,1-2H3,(H2,23,24,29)/b11-10-/t22-/m0/s1.
What are the key properties of dihydroxy-[(2S)-2-methoxy-3-[(Z)-octadec-9-enoxy]propoxy]-sulfanylidene-λ5-phosphane?
dihydroxy-[(2S)-2-methoxy-3-[(Z)-octadec-9-enoxy]propoxy]-sulfanylidene-λ5-phosphane has a molecular weight of 452.64 g/mol, XLogP of 6.28, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy-[(2S)-2-methoxy-3-[(Z)-octadec-9-enoxy]propoxy]-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 56947064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).