2,3-bis(diethoxyphosphoryloxy)propyl 2,4-dihydroxybenzoate

C18H30O12P2 — CID 90145184

IUPAC2,3-bis(diethoxyphosphoryloxy)propyl 2,4-dihydroxybenzoate
SMILESCCOP(=O)(OCC)OCC(COC(=O)c1ccc(O)cc1O)OP(=O)(OCC)OCC
InChIInChI=1S/C18H30O12P2/c1-5-25-31(22,26-6-2)29-13-15(30-32(23,27-7-3)28-8-4)12-24-18(21)16-10-9-14(19)11-17(16)20/h9-11,15,19-20H,5-8,12-13H2,1-4H3
InChIKeySKVVACUUEVPXCS-UHFFFAOYSA-N
MW500.37 g/mol
LogP4.02
Rot. Bonds16

About 2,3-bis(diethoxyphosphoryloxy)propyl 2,4-dihydroxybenzoate

2,3-bis(diethoxyphosphoryloxy)propyl 2,4-dihydroxybenzoate (PubChem CID 90145184) has the molecular formula C18H30O12P2 and a molecular weight of 500.37 g/mol. Its IUPAC name is 2,3-bis(diethoxyphosphoryloxy)propyl 2,4-dihydroxybenzoate.

Molecular Properties

Compound Name2,3-bis(diethoxyphosphoryloxy)propyl 2,4-dihydroxybenzoate
PubChem CID90145184
Molecular FormulaC18H30O12P2
Molecular Weight500.37 g/mol
Exact Mass500.12
IUPAC Name2,3-bis(diethoxyphosphoryloxy)propyl 2,4-dihydroxybenzoate
SMILESCCOP(=O)(OCC)OCC(COC(=O)c1ccc(O)cc1O)OP(=O)(OCC)OCC
InChIInChI=1S/C18H30O12P2/c1-5-25-31(22,26-6-2)29-13-15(30-32(23,27-7-3)28-8-4)12-24-18(21)16-10-9-14(19)11-17(16)20/h9-11,15,19-20H,5-8,12-13H2,1-4H3
InChIKeySKVVACUUEVPXCS-UHFFFAOYSA-N
XLogP4.02
TPSA156.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.37
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(diethoxyphosphoryloxy)propyl 2,4-dihydroxybenzoate?
The IUPAC name of 2,3-bis(diethoxyphosphoryloxy)propyl 2,4-dihydroxybenzoate (CID 90145184) is 2,3-bis(diethoxyphosphoryloxy)propyl 2,4-dihydroxybenzoate.
What is the SMILES notation for 2,3-bis(diethoxyphosphoryloxy)propyl 2,4-dihydroxybenzoate?
The canonical SMILES for 2,3-bis(diethoxyphosphoryloxy)propyl 2,4-dihydroxybenzoate is CCOP(=O)(OCC)OCC(COC(=O)c1ccc(O)cc1O)OP(=O)(OCC)OCC.
What is the InChIKey of 2,3-bis(diethoxyphosphoryloxy)propyl 2,4-dihydroxybenzoate?
The InChIKey is SKVVACUUEVPXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O12P2/c1-5-25-31(22,26-6-2)29-13-15(30-32(23,27-7-3)28-8-4)12-24-18(21)16-10-9-14(19)11-17(16)20/h9-11,15,19-20H,5-8,12-13H2,1-4H3.
What are the key properties of 2,3-bis(diethoxyphosphoryloxy)propyl 2,4-dihydroxybenzoate?
2,3-bis(diethoxyphosphoryloxy)propyl 2,4-dihydroxybenzoate has a molecular weight of 500.37 g/mol, XLogP of 4.02, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(diethoxyphosphoryloxy)propyl 2,4-dihydroxybenzoate is sourced from PubChem (CID 90145184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).