[2-formyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] formate

C11H19O13P — CID 73317041

IUPAC[2-formyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] formate
SMILESO=COCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC=O
InChIInChI=1S/C11H19O13P/c12-3-21-1-5(22-4-13)2-23-25(19,20)24-11-9(17)7(15)6(14)8(16)10(11)18/h3-11,14-18H,1-2H2,(H,19,20)
InChIKeyGUBXYMKIJFOYOA-UHFFFAOYSA-N
MW390.23 g/mol
LogP-3.98
Rot. Bonds10

About [2-formyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] formate

[2-formyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] formate (PubChem CID 73317041) has the molecular formula C11H19O13P and a molecular weight of 390.23 g/mol. Its IUPAC name is [2-formyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] formate.

Molecular Properties

Compound Name[2-formyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] formate
PubChem CID73317041
Molecular FormulaC11H19O13P
Molecular Weight390.23 g/mol
Exact Mass390.06
IUPAC Name[2-formyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] formate
SMILESO=COCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC=O
InChIInChI=1S/C11H19O13P/c12-3-21-1-5(22-4-13)2-23-25(19,20)24-11-9(17)7(15)6(14)8(16)10(11)18/h3-11,14-18H,1-2H2,(H,19,20)
InChIKeyGUBXYMKIJFOYOA-UHFFFAOYSA-N
XLogP-3.98
TPSA209.51 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500390.23
LogP ≤ 5-3.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [2-formyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-2-hydroxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 102506295
(2S)-2-amino-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropanoic acid
CID 102506300
[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 101490616
[1-acetyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] propanoate
CID 138117103
[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] icosanoate
CID 52928554
[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] pentadecanoate
CID 52928568
[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-pentadec-9-enoate
CID 52928541
[2-formyloxy-3-[hydroxy-[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]ethoxy]phosphoryl]oxypropyl] formate
CID 89383220
[(2R)-1-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 129198329
[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-octadec-17-enoyloxypropyl] octadec-17-enoate
CID 134767417
[(2R)-1-[(Z)-hexadec-1-enoxy]-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate
CID 52928528
[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] octadecanoate
CID 165285204

Frequently Asked Questions

What is the IUPAC name of [2-formyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] formate?
The IUPAC name of [2-formyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] formate (CID 73317041) is [2-formyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] formate.
What is the SMILES notation for [2-formyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] formate?
The canonical SMILES for [2-formyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] formate is O=COCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC=O.
What is the InChIKey of [2-formyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] formate?
The InChIKey is GUBXYMKIJFOYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19O13P/c12-3-21-1-5(22-4-13)2-23-25(19,20)24-11-9(17)7(15)6(14)8(16)10(11)18/h3-11,14-18H,1-2H2,(H,19,20).
What are the key properties of [2-formyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] formate?
[2-formyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] formate has a molecular weight of 390.23 g/mol, XLogP of -3.98, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-formyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] formate is sourced from PubChem (CID 73317041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).