(2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl octadecanoate

C21H41O6P — CID 51040919

IUPAC(2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC1COP(=O)(O)O1
InChIInChI=1S/C21H41O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)25-18-20-19-26-28(23,24)27-20/h20H,2-19H2,1H3,(H,23,24)
InChIKeyBAAJXXGEGGUMMX-UHFFFAOYSA-N
MW420.53 g/mol
LogP6.31
Rot. Bonds18

About (2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl octadecanoate

(2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl octadecanoate (PubChem CID 51040919) has the molecular formula C21H41O6P and a molecular weight of 420.53 g/mol. Its IUPAC name is (2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl octadecanoate.

Molecular Properties

Compound Name(2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl octadecanoate
PubChem CID51040919
Molecular FormulaC21H41O6P
Molecular Weight420.53 g/mol
Exact Mass420.26
IUPAC Name(2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC1COP(=O)(O)O1
InChIInChI=1S/C21H41O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)25-18-20-19-26-28(23,24)27-20/h20H,2-19H2,1H3,(H,23,24)
InChIKeyBAAJXXGEGGUMMX-UHFFFAOYSA-N
XLogP6.31
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(4R)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl]methyl octadecanoate
CID 52922108
CID 131874851
CID 131874851
(2-hydroxy-2-oxo-1,2λ5-oxaphospholan-5-yl)methyl decanoate
CID 101405193
(2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl (9Z,12Z,14E)-16-hydroperoxyoctadeca-9,12,14-trienoate
CID 11711987
[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate
CID 10334978
(2-hydroxy-2-oxo-1,3,2λ5-oxathiaphospholan-5-yl)methyl (Z)-octadec-9-enoate
CID 53358655
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate
CID 11230661
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate
CID 71770385
[6-(hydroxymethyl)-1,4-dioxan-2-yl]methyl dodecanoate
CID 101106650
oxiran-2-ylmethyl (Z)-tetradec-9-enoate
CID 171784698
[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 92852361
[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298146

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl octadecanoate?
The IUPAC name of (2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl octadecanoate (CID 51040919) is (2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl octadecanoate.
What is the SMILES notation for (2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl octadecanoate?
The canonical SMILES for (2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC1COP(=O)(O)O1.
What is the InChIKey of (2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl octadecanoate?
The InChIKey is BAAJXXGEGGUMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)25-18-20-19-26-28(23,24)27-20/h20H,2-19H2,1H3,(H,23,24).
What are the key properties of (2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl octadecanoate?
(2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl octadecanoate has a molecular weight of 420.53 g/mol, XLogP of 6.31, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl octadecanoate is sourced from PubChem (CID 51040919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).