3-hexadecoxy-9-methoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane

C22H44O6P2 — CID 70884461

IUPAC3-hexadecoxy-9-methoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
SMILESCCCCCCCCCCCCCCCCOP1OCC2(COP(OC)OC2)CO1
InChIInChI=1S/C22H44O6P2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-30-27-20-22(21-28-30)18-25-29(23-2)26-19-22/h3-21H2,1-2H3
InChIKeyXUPMTRZGOYAHDX-UHFFFAOYSA-N
MW466.54 g/mol
LogP7.66
Rot. Bonds17

About 3-hexadecoxy-9-methoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane

3-hexadecoxy-9-methoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane (PubChem CID 70884461) has the molecular formula C22H44O6P2 and a molecular weight of 466.54 g/mol. Its IUPAC name is 3-hexadecoxy-9-methoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane.

Molecular Properties

Compound Name3-hexadecoxy-9-methoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
PubChem CID70884461
Molecular FormulaC22H44O6P2
Molecular Weight466.54 g/mol
Exact Mass466.26
IUPAC Name3-hexadecoxy-9-methoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
SMILESCCCCCCCCCCCCCCCCOP1OCC2(COP(OC)OC2)CO1
InChIInChI=1S/C22H44O6P2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-30-27-20-22(21-28-30)18-25-29(23-2)26-19-22/h3-21H2,1-2H3
InChIKeyXUPMTRZGOYAHDX-UHFFFAOYSA-N
XLogP7.66
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-hexadecoxy-9-methoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane with MolForge

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Related Compounds

2-butoxy-5,5-dimethyl-1,3,2-dioxaphosphinane
CID 549749
(2,4-ditert-butyl-6-methylphenoxy)-ethoxyphosphane;3,9-dioctadecoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
CID 160957022
4-octadecoxy-1,3,2,4-dioxatelluraphosphetane
CID 153406163
3,9-bis(2-nonylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
CID 14121745
3-(2-butoxyethyl)-9-(2-methoxyethyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
CID 21491469
octadecyl 2-methyloxirane-2-carboxylate
CID 86241443
1-methylperoxydecane
CID 20726912
1-methylperoxydocosane
CID 173387093
1-methoxyhexacosane
CID 20780514
25,29,33,37-tetraheptyl-3,9,15,21-tetraoctoxy-2,4,8,10,14,16,20,22-octaoxa-3,9,15,21-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene
CID 4235475
methoxymethane;undecane
CID 174775722
decane;ruthenium
CID 160818595

Frequently Asked Questions

What is the IUPAC name of 3-hexadecoxy-9-methoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The IUPAC name of 3-hexadecoxy-9-methoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane (CID 70884461) is 3-hexadecoxy-9-methoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane.
What is the SMILES notation for 3-hexadecoxy-9-methoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The canonical SMILES for 3-hexadecoxy-9-methoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane is CCCCCCCCCCCCCCCCOP1OCC2(COP(OC)OC2)CO1.
What is the InChIKey of 3-hexadecoxy-9-methoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The InChIKey is XUPMTRZGOYAHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O6P2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-30-27-20-22(21-28-30)18-25-29(23-2)26-19-22/h3-21H2,1-2H3.
What are the key properties of 3-hexadecoxy-9-methoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
3-hexadecoxy-9-methoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane has a molecular weight of 466.54 g/mol, XLogP of 7.66, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecoxy-9-methoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane is sourced from PubChem (CID 70884461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).