1,3-dioxolan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C3H9O12P3 — CID 90829097

IUPAC1,3-dioxolan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OC1OCCO1
InChIInChI=1S/C3H9O12P3/c4-16(5,6)14-18(9,10)15-17(7,8)13-3-11-1-2-12-3/h3H,1-2H2,(H,7,8)(H,9,10)(H2,4,5,6)
InChIKeySKVJZYYXRYIWLI-UHFFFAOYSA-N
MW330.02 g/mol
LogP-0.34
Rot. Bonds6

About 1,3-dioxolan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

1,3-dioxolan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 90829097) has the molecular formula C3H9O12P3 and a molecular weight of 330.02 g/mol. Its IUPAC name is 1,3-dioxolan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name1,3-dioxolan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
PubChem CID90829097
Molecular FormulaC3H9O12P3
Molecular Weight330.02 g/mol
Exact Mass329.93
IUPAC Name1,3-dioxolan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OC1OCCO1
InChIInChI=1S/C3H9O12P3/c4-16(5,6)14-18(9,10)15-17(7,8)13-3-11-1-2-12-3/h3H,1-2H2,(H,7,8)(H,9,10)(H2,4,5,6)
InChIKeySKVJZYYXRYIWLI-UHFFFAOYSA-N
XLogP-0.34
TPSA178.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.02
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 10212960
[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl] phosphono hydrogen phosphate
CID 14389199
alumane;[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 174679314
[(1S,3R,4R,6R)-3-[hydroxy(phosphonooxy)phosphoryl]oxy-2,4,5,6-tetraphosphonooxycyclohexyl] phosphono hydrogen phosphate
CID 45479489
[(3R,5S)-3,5-dihydroxycyclohexyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 91026686
hexapotassium bis(diphosphono hydrogen phosphate)
CID 170923258
CID 170843855
CID 170843855
phosphono [(1R,2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[hydroxy(phosphonooxy)phosphoryl]oxycyclohexyl] hydrogen phosphate
CID 87791385
dipotassium;sodium;hydride;[hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate
CID 174808221
distrontium;diphosphono hydrogen phosphate;hydride
CID 174664429
disodium;diphosphono hydrogen phosphate;hydride
CID 174474348
CID 131848730
CID 131848730

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxolan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The IUPAC name of 1,3-dioxolan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 90829097) is 1,3-dioxolan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.
What is the SMILES notation for 1,3-dioxolan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The canonical SMILES for 1,3-dioxolan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is O=P(O)(O)OP(=O)(O)OP(=O)(O)OC1OCCO1.
What is the InChIKey of 1,3-dioxolan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The InChIKey is SKVJZYYXRYIWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9O12P3/c4-16(5,6)14-18(9,10)15-17(7,8)13-3-11-1-2-12-3/h3H,1-2H2,(H,7,8)(H,9,10)(H2,4,5,6).
What are the key properties of 1,3-dioxolan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
1,3-dioxolan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 330.02 g/mol, XLogP of -0.34, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxolan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 90829097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).