trihydroxy-[3-hydroxy-1-[(2S)-2-methoxy-3-octadecoxypropoxy]-2-oxopropyl]phosphanium

C25H52O8P+ — CID 56625254

IUPACtrihydroxy-[3-hydroxy-1-[(2S)-2-methoxy-3-octadecoxypropoxy]-2-oxopropyl]phosphanium
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](COC(C(=O)CO)[P+](O)(O)O)OC
InChIInChI=1S/C25H52O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32-21-23(31-2)22-33-25(24(27)20-26)34(28,29)30/h23,25-26,28-30H,3-22H2,1-2H3/q+1/t23-,25?/m0/s1
InChIKeyWHXCKTYIFZZEMW-LFQPHHBNSA-N
MW511.66 g/mol
LogP4.92
Rot. Bonds26

About trihydroxy-[3-hydroxy-1-[(2S)-2-methoxy-3-octadecoxypropoxy]-2-oxopropyl]phosphanium

trihydroxy-[3-hydroxy-1-[(2S)-2-methoxy-3-octadecoxypropoxy]-2-oxopropyl]phosphanium (PubChem CID 56625254) has the molecular formula C25H52O8P+ and a molecular weight of 511.66 g/mol. Its IUPAC name is trihydroxy-[3-hydroxy-1-[(2S)-2-methoxy-3-octadecoxypropoxy]-2-oxopropyl]phosphanium.

Molecular Properties

Compound Nametrihydroxy-[3-hydroxy-1-[(2S)-2-methoxy-3-octadecoxypropoxy]-2-oxopropyl]phosphanium
PubChem CID56625254
Molecular FormulaC25H52O8P+
Molecular Weight511.66 g/mol
Exact Mass511.34
IUPAC Nametrihydroxy-[3-hydroxy-1-[(2S)-2-methoxy-3-octadecoxypropoxy]-2-oxopropyl]phosphanium
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](COC(C(=O)CO)[P+](O)(O)O)OC
InChIInChI=1S/C25H52O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32-21-23(31-2)22-33-25(24(27)20-26)34(28,29)30/h23,25-26,28-30H,3-22H2,1-2H3/q+1/t23-,25?/m0/s1
InChIKeyWHXCKTYIFZZEMW-LFQPHHBNSA-N
XLogP4.92
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.66
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hexoxy-2-methoxypropoxy)hexane
CID 163381100
(2R)-3-hexadecoxy-2-methoxypropan-1-ol
CID 10065250
(3S)-4-hexadecoxy-3-methoxybutan-1-ol
CID 11393808
methanesulfonic acid;(2R)-2-methoxy-3-octadecoxypropan-1-ol
CID 71407762
methane;1-(2-methoxybutoxy)hexadecane
CID 161162906
fluoro-(2-methoxy-3-tetradecoxypropoxy)phosphinic acid
CID 11689532
(1-hydroxy-3-tetradecoxypropan-2-yl) methyl carbonate
CID 54143441
dihydroxy-[(2R)-2-methoxy-3-octadecoxypropoxy]-sulfanylidene-λ5-phosphane
CID 71719457
3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836
(2R)-3-hexadecoxy-2-octoxypropan-1-ol
CID 87800892
3-hexadecoxy-2-methoxypropan-1-amine
CID 14992264

Frequently Asked Questions

What is the IUPAC name of trihydroxy-[3-hydroxy-1-[(2S)-2-methoxy-3-octadecoxypropoxy]-2-oxopropyl]phosphanium?
The IUPAC name of trihydroxy-[3-hydroxy-1-[(2S)-2-methoxy-3-octadecoxypropoxy]-2-oxopropyl]phosphanium (CID 56625254) is trihydroxy-[3-hydroxy-1-[(2S)-2-methoxy-3-octadecoxypropoxy]-2-oxopropyl]phosphanium.
What is the SMILES notation for trihydroxy-[3-hydroxy-1-[(2S)-2-methoxy-3-octadecoxypropoxy]-2-oxopropyl]phosphanium?
The canonical SMILES for trihydroxy-[3-hydroxy-1-[(2S)-2-methoxy-3-octadecoxypropoxy]-2-oxopropyl]phosphanium is CCCCCCCCCCCCCCCCCCOC[C@@H](COC(C(=O)CO)[P+](O)(O)O)OC.
What is the InChIKey of trihydroxy-[3-hydroxy-1-[(2S)-2-methoxy-3-octadecoxypropoxy]-2-oxopropyl]phosphanium?
The InChIKey is WHXCKTYIFZZEMW-LFQPHHBNSA-N. The full InChI is InChI=1S/C25H52O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32-21-23(31-2)22-33-25(24(27)20-26)34(28,29)30/h23,25-26,28-30H,3-22H2,1-2H3/q+1/t23-,25?/m0/s1.
What are the key properties of trihydroxy-[3-hydroxy-1-[(2S)-2-methoxy-3-octadecoxypropoxy]-2-oxopropyl]phosphanium?
trihydroxy-[3-hydroxy-1-[(2S)-2-methoxy-3-octadecoxypropoxy]-2-oxopropyl]phosphanium has a molecular weight of 511.66 g/mol, XLogP of 4.92, 26 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trihydroxy-[3-hydroxy-1-[(2S)-2-methoxy-3-octadecoxypropoxy]-2-oxopropyl]phosphanium is sourced from PubChem (CID 56625254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).