methyl 4-(acetyloxymethyl)-5-tert-butyl-3-(diethoxyphosphorylmethyl)furan-2-carboxylate

C18H29O8P — CID 11350222

IUPACmethyl 4-(acetyloxymethyl)-5-tert-butyl-3-(diethoxyphosphorylmethyl)furan-2-carboxylate
SMILESCCOP(=O)(Cc1c(C(=O)OC)oc(C(C)(C)C)c1COC(C)=O)OCC
InChIInChI=1S/C18H29O8P/c1-8-24-27(21,25-9-2)11-14-13(10-23-12(3)19)16(18(4,5)6)26-15(14)17(20)22-7/h8-11H2,1-7H3
InChIKeyQSVKXWGECVTTKZ-UHFFFAOYSA-N
MW404.40 g/mol
LogP4.19
Rot. Bonds9

About methyl 4-(acetyloxymethyl)-5-tert-butyl-3-(diethoxyphosphorylmethyl)furan-2-carboxylate

methyl 4-(acetyloxymethyl)-5-tert-butyl-3-(diethoxyphosphorylmethyl)furan-2-carboxylate (PubChem CID 11350222) has the molecular formula C18H29O8P and a molecular weight of 404.40 g/mol. Its IUPAC name is methyl 4-(acetyloxymethyl)-5-tert-butyl-3-(diethoxyphosphorylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(acetyloxymethyl)-5-tert-butyl-3-(diethoxyphosphorylmethyl)furan-2-carboxylate
PubChem CID11350222
Molecular FormulaC18H29O8P
Molecular Weight404.40 g/mol
Exact Mass404.16
IUPAC Namemethyl 4-(acetyloxymethyl)-5-tert-butyl-3-(diethoxyphosphorylmethyl)furan-2-carboxylate
SMILESCCOP(=O)(Cc1c(C(=O)OC)oc(C(C)(C)C)c1COC(C)=O)OCC
InChIInChI=1S/C18H29O8P/c1-8-24-27(21,25-9-2)11-14-13(10-23-12(3)19)16(18(4,5)6)26-15(14)17(20)22-7/h8-11H2,1-7H3
InChIKeyQSVKXWGECVTTKZ-UHFFFAOYSA-N
XLogP4.19
TPSA101.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 4-(acetyloxymethyl)-5-tert-butyl-3-(diethoxyphosphorylmethyl)furan-2-carboxylate?
The IUPAC name of methyl 4-(acetyloxymethyl)-5-tert-butyl-3-(diethoxyphosphorylmethyl)furan-2-carboxylate (CID 11350222) is methyl 4-(acetyloxymethyl)-5-tert-butyl-3-(diethoxyphosphorylmethyl)furan-2-carboxylate.
What is the SMILES notation for methyl 4-(acetyloxymethyl)-5-tert-butyl-3-(diethoxyphosphorylmethyl)furan-2-carboxylate?
The canonical SMILES for methyl 4-(acetyloxymethyl)-5-tert-butyl-3-(diethoxyphosphorylmethyl)furan-2-carboxylate is CCOP(=O)(Cc1c(C(=O)OC)oc(C(C)(C)C)c1COC(C)=O)OCC.
What is the InChIKey of methyl 4-(acetyloxymethyl)-5-tert-butyl-3-(diethoxyphosphorylmethyl)furan-2-carboxylate?
The InChIKey is QSVKXWGECVTTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29O8P/c1-8-24-27(21,25-9-2)11-14-13(10-23-12(3)19)16(18(4,5)6)26-15(14)17(20)22-7/h8-11H2,1-7H3.
What are the key properties of methyl 4-(acetyloxymethyl)-5-tert-butyl-3-(diethoxyphosphorylmethyl)furan-2-carboxylate?
methyl 4-(acetyloxymethyl)-5-tert-butyl-3-(diethoxyphosphorylmethyl)furan-2-carboxylate has a molecular weight of 404.40 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(acetyloxymethyl)-5-tert-butyl-3-(diethoxyphosphorylmethyl)furan-2-carboxylate is sourced from PubChem (CID 11350222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).