5-O-tert-butyl 2-O-methyl 3-hydroxy-4-naphthalen-2-ylfuran-2,5-dicarboxylate

C21H20O6 — CID 101142249

IUPAC5-O-tert-butyl 2-O-methyl 3-hydroxy-4-naphthalen-2-ylfuran-2,5-dicarboxylate
SMILESCOC(=O)c1oc(C(=O)OC(C)(C)C)c(-c2ccc3ccccc3c2)c1O
InChIInChI=1S/C21H20O6/c1-21(2,3)27-20(24)17-15(16(22)18(26-17)19(23)25-4)14-10-9-12-7-5-6-8-13(12)11-14/h5-11,22H,1-4H3
InChIKeyCHICOGAXDMTMNA-UHFFFAOYSA-N
MW368.39 g/mol
LogP4.55
Rot. Bonds3

About 5-O-tert-butyl 2-O-methyl 3-hydroxy-4-naphthalen-2-ylfuran-2,5-dicarboxylate

5-O-tert-butyl 2-O-methyl 3-hydroxy-4-naphthalen-2-ylfuran-2,5-dicarboxylate (PubChem CID 101142249) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 5-O-tert-butyl 2-O-methyl 3-hydroxy-4-naphthalen-2-ylfuran-2,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 2-O-methyl 3-hydroxy-4-naphthalen-2-ylfuran-2,5-dicarboxylate
PubChem CID101142249
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name5-O-tert-butyl 2-O-methyl 3-hydroxy-4-naphthalen-2-ylfuran-2,5-dicarboxylate
SMILESCOC(=O)c1oc(C(=O)OC(C)(C)C)c(-c2ccc3ccccc3c2)c1O
InChIInChI=1S/C21H20O6/c1-21(2,3)27-20(24)17-15(16(22)18(26-17)19(23)25-4)14-10-9-12-7-5-6-8-13(12)11-14/h5-11,22H,1-4H3
InChIKeyCHICOGAXDMTMNA-UHFFFAOYSA-N
XLogP4.55
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 2-O-methyl 3-hydroxy-4-naphthalen-2-ylfuran-2,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 2-O-methyl 3-hydroxy-4-naphthalen-2-ylfuran-2,5-dicarboxylate (CID 101142249) is 5-O-tert-butyl 2-O-methyl 3-hydroxy-4-naphthalen-2-ylfuran-2,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 2-O-methyl 3-hydroxy-4-naphthalen-2-ylfuran-2,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 2-O-methyl 3-hydroxy-4-naphthalen-2-ylfuran-2,5-dicarboxylate is COC(=O)c1oc(C(=O)OC(C)(C)C)c(-c2ccc3ccccc3c2)c1O.
What is the InChIKey of 5-O-tert-butyl 2-O-methyl 3-hydroxy-4-naphthalen-2-ylfuran-2,5-dicarboxylate?
The InChIKey is CHICOGAXDMTMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-21(2,3)27-20(24)17-15(16(22)18(26-17)19(23)25-4)14-10-9-12-7-5-6-8-13(12)11-14/h5-11,22H,1-4H3.
What are the key properties of 5-O-tert-butyl 2-O-methyl 3-hydroxy-4-naphthalen-2-ylfuran-2,5-dicarboxylate?
5-O-tert-butyl 2-O-methyl 3-hydroxy-4-naphthalen-2-ylfuran-2,5-dicarboxylate has a molecular weight of 368.39 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 2-O-methyl 3-hydroxy-4-naphthalen-2-ylfuran-2,5-dicarboxylate is sourced from PubChem (CID 101142249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).