4-O-tert-butyl 1-O-methyl (E)-3-hydroxy-2-phenylmethoxybut-2-enedioate

C16H20O6 — CID 54679005

IUPAC4-O-tert-butyl 1-O-methyl (E)-3-hydroxy-2-phenylmethoxybut-2-enedioate
SMILESCOC(=O)/C(OCc1ccccc1)=C(\O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H20O6/c1-16(2,3)22-14(18)12(17)13(15(19)20-4)21-10-11-8-6-5-7-9-11/h5-9,17H,10H2,1-4H3/b13-12+
InChIKeyASOQFOGGRQMLJO-OUKQBFOZSA-N
MW308.33 g/mol
LogP2.49
Rot. Bonds5

About 4-O-tert-butyl 1-O-methyl (E)-3-hydroxy-2-phenylmethoxybut-2-enedioate

4-O-tert-butyl 1-O-methyl (E)-3-hydroxy-2-phenylmethoxybut-2-enedioate (PubChem CID 54679005) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl (E)-3-hydroxy-2-phenylmethoxybut-2-enedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl (E)-3-hydroxy-2-phenylmethoxybut-2-enedioate
PubChem CID54679005
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name4-O-tert-butyl 1-O-methyl (E)-3-hydroxy-2-phenylmethoxybut-2-enedioate
SMILESCOC(=O)/C(OCc1ccccc1)=C(\O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H20O6/c1-16(2,3)22-14(18)12(17)13(15(19)20-4)21-10-11-8-6-5-7-9-11/h5-9,17H,10H2,1-4H3/b13-12+
InChIKeyASOQFOGGRQMLJO-OUKQBFOZSA-N
XLogP2.49
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl (E)-3-hydroxy-2-phenylmethoxybut-2-enedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl (E)-3-hydroxy-2-phenylmethoxybut-2-enedioate (CID 54679005) is 4-O-tert-butyl 1-O-methyl (E)-3-hydroxy-2-phenylmethoxybut-2-enedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl (E)-3-hydroxy-2-phenylmethoxybut-2-enedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl (E)-3-hydroxy-2-phenylmethoxybut-2-enedioate is COC(=O)/C(OCc1ccccc1)=C(\O)C(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl (E)-3-hydroxy-2-phenylmethoxybut-2-enedioate?
The InChIKey is ASOQFOGGRQMLJO-OUKQBFOZSA-N. The full InChI is InChI=1S/C16H20O6/c1-16(2,3)22-14(18)12(17)13(15(19)20-4)21-10-11-8-6-5-7-9-11/h5-9,17H,10H2,1-4H3/b13-12+.
What are the key properties of 4-O-tert-butyl 1-O-methyl (E)-3-hydroxy-2-phenylmethoxybut-2-enedioate?
4-O-tert-butyl 1-O-methyl (E)-3-hydroxy-2-phenylmethoxybut-2-enedioate has a molecular weight of 308.33 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl (E)-3-hydroxy-2-phenylmethoxybut-2-enedioate is sourced from PubChem (CID 54679005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).