methyl 5-tert-butyl-3-(dimethoxyphosphorylmethyl)-4-(hydroxymethyl)furan-2-carboxylate

C14H23O7P — CID 172879245

IUPACmethyl 5-tert-butyl-3-(dimethoxyphosphorylmethyl)-4-(hydroxymethyl)furan-2-carboxylate
SMILESCOC(=O)c1oc(C(C)(C)C)c(CO)c1CP(=O)(OC)OC
InChIInChI=1S/C14H23O7P/c1-14(2,3)12-9(7-15)10(8-22(17,19-5)20-6)11(21-12)13(16)18-4/h15H,7-8H2,1-6H3
InChIKeyIQOIDVFFFGONFT-UHFFFAOYSA-N
MW334.31 g/mol
LogP2.84
Rot. Bonds6

About methyl 5-tert-butyl-3-(dimethoxyphosphorylmethyl)-4-(hydroxymethyl)furan-2-carboxylate

methyl 5-tert-butyl-3-(dimethoxyphosphorylmethyl)-4-(hydroxymethyl)furan-2-carboxylate (PubChem CID 172879245) has the molecular formula C14H23O7P and a molecular weight of 334.31 g/mol. Its IUPAC name is methyl 5-tert-butyl-3-(dimethoxyphosphorylmethyl)-4-(hydroxymethyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-3-(dimethoxyphosphorylmethyl)-4-(hydroxymethyl)furan-2-carboxylate
PubChem CID172879245
Molecular FormulaC14H23O7P
Molecular Weight334.31 g/mol
Exact Mass334.12
IUPAC Namemethyl 5-tert-butyl-3-(dimethoxyphosphorylmethyl)-4-(hydroxymethyl)furan-2-carboxylate
SMILESCOC(=O)c1oc(C(C)(C)C)c(CO)c1CP(=O)(OC)OC
InChIInChI=1S/C14H23O7P/c1-14(2,3)12-9(7-15)10(8-22(17,19-5)20-6)11(21-12)13(16)18-4/h15H,7-8H2,1-6H3
InChIKeyIQOIDVFFFGONFT-UHFFFAOYSA-N
XLogP2.84
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-3-(dimethoxyphosphorylmethyl)-4-(hydroxymethyl)furan-2-carboxylate?
The IUPAC name of methyl 5-tert-butyl-3-(dimethoxyphosphorylmethyl)-4-(hydroxymethyl)furan-2-carboxylate (CID 172879245) is methyl 5-tert-butyl-3-(dimethoxyphosphorylmethyl)-4-(hydroxymethyl)furan-2-carboxylate.
What is the SMILES notation for methyl 5-tert-butyl-3-(dimethoxyphosphorylmethyl)-4-(hydroxymethyl)furan-2-carboxylate?
The canonical SMILES for methyl 5-tert-butyl-3-(dimethoxyphosphorylmethyl)-4-(hydroxymethyl)furan-2-carboxylate is COC(=O)c1oc(C(C)(C)C)c(CO)c1CP(=O)(OC)OC.
What is the InChIKey of methyl 5-tert-butyl-3-(dimethoxyphosphorylmethyl)-4-(hydroxymethyl)furan-2-carboxylate?
The InChIKey is IQOIDVFFFGONFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23O7P/c1-14(2,3)12-9(7-15)10(8-22(17,19-5)20-6)11(21-12)13(16)18-4/h15H,7-8H2,1-6H3.
What are the key properties of methyl 5-tert-butyl-3-(dimethoxyphosphorylmethyl)-4-(hydroxymethyl)furan-2-carboxylate?
methyl 5-tert-butyl-3-(dimethoxyphosphorylmethyl)-4-(hydroxymethyl)furan-2-carboxylate has a molecular weight of 334.31 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-3-(dimethoxyphosphorylmethyl)-4-(hydroxymethyl)furan-2-carboxylate is sourced from PubChem (CID 172879245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).