[3-[[3-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-formyloxypropyl] formate

C13H22O17P2 — CID 74409370

IUPAC[3-[[3-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-formyloxypropyl] formate
SMILESO=COCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC=O)OC=O)OC=O
InChIInChI=1S/C13H22O17P2/c14-7-23-3-12(25-9-16)5-29-31(19,20)27-1-11(18)2-28-32(21,22)30-6-13(26-10-17)4-24-8-15/h7-13,18H,1-6H2,(H,19,20)(H,21,22)
InChIKeyVCGDSYLTBQKCQN-UHFFFAOYSA-N
MW512.25 g/mol
LogP-1.96
Rot. Bonds22

About [3-[[3-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-formyloxypropyl] formate

[3-[[3-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-formyloxypropyl] formate (PubChem CID 74409370) has the molecular formula C13H22O17P2 and a molecular weight of 512.25 g/mol. Its IUPAC name is [3-[[3-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-formyloxypropyl] formate.

Molecular Properties

Compound Name[3-[[3-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-formyloxypropyl] formate
PubChem CID74409370
Molecular FormulaC13H22O17P2
Molecular Weight512.25 g/mol
Exact Mass512.03
IUPAC Name[3-[[3-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-formyloxypropyl] formate
SMILESO=COCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC=O)OC=O)OC=O
InChIInChI=1S/C13H22O17P2/c14-7-23-3-12(25-9-16)5-29-31(19,20)27-1-11(18)2-28-32(21,22)30-6-13(26-10-17)4-24-8-15/h7-13,18H,1-6H2,(H,19,20)(H,21,22)
InChIKeyVCGDSYLTBQKCQN-UHFFFAOYSA-N
XLogP-1.96
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.25
LogP ≤ 5-1.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-formyloxypropyl] tetradecanoate
CID 172643903
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-formyloxypropyl] hexadecanoate;(Z)-pentadec-7-ene
CID 155926510
CID 175855975
CID 175855975
2-hydroxybutyl 2-methylbutyl hydrogen phosphate
CID 59770810
[2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propoxy]phosphoryl]oxypropyl] [(2R)-3-[(Z)-16-oxohexadec-8-enoxy]-2-[(Z)-18-oxooctadec-10-enoxy]propyl] hydrogen phosphate
CID 156908145
[(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] acetate
CID 153447851
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] propanoate
CID 137319661
2,3-dihydroxypropyl 3-formamidopropyl hydrogen phosphate
CID 144571535
[(2R)-2-acetyloxy-3-[[(2R)-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] propanoate;propane
CID 163183432
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 18-methylicosanoate
CID 131789092
[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131788574
[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(18-methylicosanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 18-methylicosanoate
CID 131780122

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-formyloxypropyl] formate?
The IUPAC name of [3-[[3-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-formyloxypropyl] formate (CID 74409370) is [3-[[3-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-formyloxypropyl] formate.
What is the SMILES notation for [3-[[3-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-formyloxypropyl] formate?
The canonical SMILES for [3-[[3-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-formyloxypropyl] formate is O=COCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC=O)OC=O)OC=O.
What is the InChIKey of [3-[[3-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-formyloxypropyl] formate?
The InChIKey is VCGDSYLTBQKCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O17P2/c14-7-23-3-12(25-9-16)5-29-31(19,20)27-1-11(18)2-28-32(21,22)30-6-13(26-10-17)4-24-8-15/h7-13,18H,1-6H2,(H,19,20)(H,21,22).
What are the key properties of [3-[[3-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-formyloxypropyl] formate?
[3-[[3-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-formyloxypropyl] formate has a molecular weight of 512.25 g/mol, XLogP of -1.96, 22 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[2,3-diformyloxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-formyloxypropyl] formate is sourced from PubChem (CID 74409370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).