[2-(dihydroxyphosphanyloxymethyl)-5-methyloxolan-3-yl] heptyl hydrogen phosphate;ethane

C21H52O8P2 — CID 91250812

IUPAC[2-(dihydroxyphosphanyloxymethyl)-5-methyloxolan-3-yl] heptyl hydrogen phosphate;ethane
SMILESCC.CC.CC.CC.CCCCCCCOP(=O)(O)OC1CC(C)OC1COP(O)O
InChIInChI=1S/C13H28O8P2.4C2H6/c1-3-4-5-6-7-8-19-23(16,17)21-12-9-11(2)20-13(12)10-18-22(14)15;4*1-2/h11-15H,3-10H2,1-2H3,(H,16,17);4*1-2H3
InChIKeyHKLJFIQACFHGNH-UHFFFAOYSA-N
MW494.59 g/mol
LogP6.97
Rot. Bonds12

About [2-(dihydroxyphosphanyloxymethyl)-5-methyloxolan-3-yl] heptyl hydrogen phosphate;ethane

[2-(dihydroxyphosphanyloxymethyl)-5-methyloxolan-3-yl] heptyl hydrogen phosphate;ethane (PubChem CID 91250812) has the molecular formula C21H52O8P2 and a molecular weight of 494.59 g/mol. Its IUPAC name is [2-(dihydroxyphosphanyloxymethyl)-5-methyloxolan-3-yl] heptyl hydrogen phosphate;ethane.

Molecular Properties

Compound Name[2-(dihydroxyphosphanyloxymethyl)-5-methyloxolan-3-yl] heptyl hydrogen phosphate;ethane
PubChem CID91250812
Molecular FormulaC21H52O8P2
Molecular Weight494.59 g/mol
Exact Mass494.31
IUPAC Name[2-(dihydroxyphosphanyloxymethyl)-5-methyloxolan-3-yl] heptyl hydrogen phosphate;ethane
SMILESCC.CC.CC.CC.CCCCCCCOP(=O)(O)OC1CC(C)OC1COP(O)O
InChIInChI=1S/C13H28O8P2.4C2H6/c1-3-4-5-6-7-8-19-23(16,17)21-12-9-11(2)20-13(12)10-18-22(14)15;4*1-2/h11-15H,3-10H2,1-2H3,(H,16,17);4*1-2H3
InChIKeyHKLJFIQACFHGNH-UHFFFAOYSA-N
XLogP6.97
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

[(2R,5S)-2-[[butoxy(hydroxy)phosphoryl]oxymethyl]-5-methyloxolan-3-yl] butyl hydrogen phosphate
CID 163761070
[(2R,3S,5S)-3-[[(2R,3S,5S)-3-[ethoxy(hydroxy)phosphoryl]oxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-methyloxolan-2-yl]methoxy-propan-2-ylphosphinic acid
CID 157280642
hentetracontyl [(2R)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 155649833
[(2R,3S,5S)-2-[[hydroxy-[(2R,3S,5S)-2-[[hydroxy-[(2R,3S,5S)-2-[[hydroxy(propan-2-yl)phosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxy-propan-2-ylphosphinic acid;[(2R,3S,5S)-2-[[hydroxy-[(2R,3S,5S)-2-[[hydroxy(propan-2-yl)phosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxyphosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxy-propan-2-ylphosphinic acid;[(2R,3S,5S)-2-[[hydroxy(propan-2-yl)phosphoryl]oxymethyl]-5-methyloxolan-3-yl]oxy-propan-2-ylphosphinic acid
CID 161335598
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
1,3-dioxetan-2-yl pentyl hydrogen phosphate
CID 70128464
cyclohexyl nonyl hydrogen phosphate
CID 163645473
decyl propyl hydrogen phosphate
CID 87587050
didodecyl hydrogen phosphate;nickel
CID 87136164
butyl heptyl hydrogen phosphate
CID 86151412

Frequently Asked Questions

What is the IUPAC name of [2-(dihydroxyphosphanyloxymethyl)-5-methyloxolan-3-yl] heptyl hydrogen phosphate;ethane?
The IUPAC name of [2-(dihydroxyphosphanyloxymethyl)-5-methyloxolan-3-yl] heptyl hydrogen phosphate;ethane (CID 91250812) is [2-(dihydroxyphosphanyloxymethyl)-5-methyloxolan-3-yl] heptyl hydrogen phosphate;ethane.
What is the SMILES notation for [2-(dihydroxyphosphanyloxymethyl)-5-methyloxolan-3-yl] heptyl hydrogen phosphate;ethane?
The canonical SMILES for [2-(dihydroxyphosphanyloxymethyl)-5-methyloxolan-3-yl] heptyl hydrogen phosphate;ethane is CC.CC.CC.CC.CCCCCCCOP(=O)(O)OC1CC(C)OC1COP(O)O.
What is the InChIKey of [2-(dihydroxyphosphanyloxymethyl)-5-methyloxolan-3-yl] heptyl hydrogen phosphate;ethane?
The InChIKey is HKLJFIQACFHGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O8P2.4C2H6/c1-3-4-5-6-7-8-19-23(16,17)21-12-9-11(2)20-13(12)10-18-22(14)15;4*1-2/h11-15H,3-10H2,1-2H3,(H,16,17);4*1-2H3.
What are the key properties of [2-(dihydroxyphosphanyloxymethyl)-5-methyloxolan-3-yl] heptyl hydrogen phosphate;ethane?
[2-(dihydroxyphosphanyloxymethyl)-5-methyloxolan-3-yl] heptyl hydrogen phosphate;ethane has a molecular weight of 494.59 g/mol, XLogP of 6.97, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dihydroxyphosphanyloxymethyl)-5-methyloxolan-3-yl] heptyl hydrogen phosphate;ethane is sourced from PubChem (CID 91250812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).