(4-butyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxymethyl-ethoxyphosphinic acid

C26H37O9P — CID 101111214

IUPAC(4-butyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxymethyl-ethoxyphosphinic acid
SMILESCCCCC1(OCP(=O)(O)OCC)COc2ccccc2OCCOCCOc2ccccc2OC1
InChIInChI=1S/C26H37O9P/c1-3-5-14-26(34-21-36(27,28)35-4-2)19-32-24-12-8-6-10-22(24)30-17-15-29-16-18-31-23-11-7-9-13-25(23)33-20-26/h6-13H,3-5,14-21H2,1-2H3,(H,27,28)
InChIKeyMIONFLKLEOYSLM-UHFFFAOYSA-N
MW524.55 g/mol
LogP5.06
Rot. Bonds8

About (4-butyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxymethyl-ethoxyphosphinic acid

(4-butyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxymethyl-ethoxyphosphinic acid (PubChem CID 101111214) has the molecular formula C26H37O9P and a molecular weight of 524.55 g/mol. Its IUPAC name is (4-butyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxymethyl-ethoxyphosphinic acid.

Molecular Properties

Compound Name(4-butyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxymethyl-ethoxyphosphinic acid
PubChem CID101111214
Molecular FormulaC26H37O9P
Molecular Weight524.55 g/mol
Exact Mass524.22
IUPAC Name(4-butyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxymethyl-ethoxyphosphinic acid
SMILESCCCCC1(OCP(=O)(O)OCC)COc2ccccc2OCCOCCOc2ccccc2OC1
InChIInChI=1S/C26H37O9P/c1-3-5-14-26(34-21-36(27,28)35-4-2)19-32-24-12-8-6-10-22(24)30-17-15-29-16-18-31-23-11-7-9-13-25(23)33-20-26/h6-13H,3-5,14-21H2,1-2H3,(H,27,28)
InChIKeyMIONFLKLEOYSLM-UHFFFAOYSA-N
XLogP5.06
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4-butyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxymethyl-ethoxyphosphinic acid with MolForge

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Related Compounds

2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetic acid
CID 14747268
ethyl 2-[(4-hexadecyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate
CID 11239228
2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-hydroxyacetamide
CID 10792957
2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-phenylmethoxyacetamide
CID 10699422
3,3-dibutyl-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene
CID 21490320
2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]acetic acid
CID 14747267
ethoxyethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene;oxaldehyde
CID 88716262
ethyl 2-[(4-propan-2-yl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate
CID 11167412
ethyl 2-(4-hydroxy-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)acetate
CID 10993729
2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
CID 585925
2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
CID 18784255
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 139075381

Frequently Asked Questions

What is the IUPAC name of (4-butyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxymethyl-ethoxyphosphinic acid?
The IUPAC name of (4-butyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxymethyl-ethoxyphosphinic acid (CID 101111214) is (4-butyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxymethyl-ethoxyphosphinic acid.
What is the SMILES notation for (4-butyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxymethyl-ethoxyphosphinic acid?
The canonical SMILES for (4-butyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxymethyl-ethoxyphosphinic acid is CCCCC1(OCP(=O)(O)OCC)COc2ccccc2OCCOCCOc2ccccc2OC1.
What is the InChIKey of (4-butyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxymethyl-ethoxyphosphinic acid?
The InChIKey is MIONFLKLEOYSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37O9P/c1-3-5-14-26(34-21-36(27,28)35-4-2)19-32-24-12-8-6-10-22(24)30-17-15-29-16-18-31-23-11-7-9-13-25(23)33-20-26/h6-13H,3-5,14-21H2,1-2H3,(H,27,28).
What are the key properties of (4-butyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxymethyl-ethoxyphosphinic acid?
(4-butyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxymethyl-ethoxyphosphinic acid has a molecular weight of 524.55 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxymethyl-ethoxyphosphinic acid is sourced from PubChem (CID 101111214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).