2-hydroxy-2-[methoxy-[(2S)-2-methoxy-3-octadecoxypropoxy]phosphoryl]acetaldehyde

C25H51O7P — CID 58681850

IUPAC2-hydroxy-2-[methoxy-[(2S)-2-methoxy-3-octadecoxypropoxy]phosphoryl]acetaldehyde
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(OC)C(O)C=O)OC
InChIInChI=1S/C25H51O7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-22-24(29-2)23-32-33(28,30-3)25(27)21-26/h21,24-25,27H,4-20,22-23H2,1-3H3/t24-,25?,33?/m0/s1
InChIKeyLCCVDGYBXJWCOE-JFTABLNESA-N
MW494.65 g/mol
LogP6.65
Rot. Bonds26

About 2-hydroxy-2-[methoxy-[(2S)-2-methoxy-3-octadecoxypropoxy]phosphoryl]acetaldehyde

2-hydroxy-2-[methoxy-[(2S)-2-methoxy-3-octadecoxypropoxy]phosphoryl]acetaldehyde (PubChem CID 58681850) has the molecular formula C25H51O7P and a molecular weight of 494.65 g/mol. Its IUPAC name is 2-hydroxy-2-[methoxy-[(2S)-2-methoxy-3-octadecoxypropoxy]phosphoryl]acetaldehyde.

Molecular Properties

Compound Name2-hydroxy-2-[methoxy-[(2S)-2-methoxy-3-octadecoxypropoxy]phosphoryl]acetaldehyde
PubChem CID58681850
Molecular FormulaC25H51O7P
Molecular Weight494.65 g/mol
Exact Mass494.34
IUPAC Name2-hydroxy-2-[methoxy-[(2S)-2-methoxy-3-octadecoxypropoxy]phosphoryl]acetaldehyde
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(OC)C(O)C=O)OC
InChIInChI=1S/C25H51O7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-22-24(29-2)23-32-33(28,30-3)25(27)21-26/h21,24-25,27H,4-20,22-23H2,1-3H3/t24-,25?,33?/m0/s1
InChIKeyLCCVDGYBXJWCOE-JFTABLNESA-N
XLogP6.65
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.65
LogP ≤ 56.65
H-Bond Donors ≤ 51
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

methoxy-[(2R)-2-methoxy-3-octadecoxypropoxy]-oxophosphanium;1-[methoxy-[(2R)-2-methoxy-3-octadecoxypropoxy]phosphoryl]ethanol
CID 90771489
fluoro-(2-methoxy-3-tetradecoxypropoxy)phosphinic acid
CID 11689532
1-(3-hexoxy-2-methoxypropoxy)hexane
CID 163381100
dihydroxy-[(2R)-2-methoxy-3-octadecoxypropoxy]-sulfanylidene-λ5-phosphane
CID 71719457
2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
CID 24802202
1-[2-methoxy-4-[methoxy(methyl)phosphoryl]oxybutoxy]hexadecane
CID 57288612
1-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium
CID 54309775
[(3R)-4-hexadecoxy-3-methoxybutyl]phosphonic acid
CID 10364120
(2R)-3-hexadecoxy-2-methoxypropan-1-ol
CID 10065250
3-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium
CID 88685870
2,3-didecoxypropyl dihydrogen phosphate
CID 87439612
methanesulfonic acid;(2R)-2-methoxy-3-octadecoxypropan-1-ol
CID 71407762

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[methoxy-[(2S)-2-methoxy-3-octadecoxypropoxy]phosphoryl]acetaldehyde?
The IUPAC name of 2-hydroxy-2-[methoxy-[(2S)-2-methoxy-3-octadecoxypropoxy]phosphoryl]acetaldehyde (CID 58681850) is 2-hydroxy-2-[methoxy-[(2S)-2-methoxy-3-octadecoxypropoxy]phosphoryl]acetaldehyde.
What is the SMILES notation for 2-hydroxy-2-[methoxy-[(2S)-2-methoxy-3-octadecoxypropoxy]phosphoryl]acetaldehyde?
The canonical SMILES for 2-hydroxy-2-[methoxy-[(2S)-2-methoxy-3-octadecoxypropoxy]phosphoryl]acetaldehyde is CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(OC)C(O)C=O)OC.
What is the InChIKey of 2-hydroxy-2-[methoxy-[(2S)-2-methoxy-3-octadecoxypropoxy]phosphoryl]acetaldehyde?
The InChIKey is LCCVDGYBXJWCOE-JFTABLNESA-N. The full InChI is InChI=1S/C25H51O7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-22-24(29-2)23-32-33(28,30-3)25(27)21-26/h21,24-25,27H,4-20,22-23H2,1-3H3/t24-,25?,33?/m0/s1.
What are the key properties of 2-hydroxy-2-[methoxy-[(2S)-2-methoxy-3-octadecoxypropoxy]phosphoryl]acetaldehyde?
2-hydroxy-2-[methoxy-[(2S)-2-methoxy-3-octadecoxypropoxy]phosphoryl]acetaldehyde has a molecular weight of 494.65 g/mol, XLogP of 6.65, 26 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[methoxy-[(2S)-2-methoxy-3-octadecoxypropoxy]phosphoryl]acetaldehyde is sourced from PubChem (CID 58681850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).