ethyl (4R)-2-tert-butyl-3-formyl-4-hydroxy-7-methoxychromene-4-carboxylate

C18H22O6 — CID 102052186

IUPACethyl (4R)-2-tert-butyl-3-formyl-4-hydroxy-7-methoxychromene-4-carboxylate
SMILESCCOC(=O)[C@]1(O)C(C=O)=C(C(C)(C)C)Oc2cc(OC)ccc21
InChIInChI=1S/C18H22O6/c1-6-23-16(20)18(21)12-8-7-11(22-5)9-14(12)24-15(13(18)10-19)17(2,3)4/h7-10,21H,6H2,1-5H3/t18-/m1/s1
InChIKeyUJAZFPDOZYOQRY-GOSISDBHSA-N
MW334.37 g/mol
LogP2.34
Rot. Bonds4

About ethyl (4R)-2-tert-butyl-3-formyl-4-hydroxy-7-methoxychromene-4-carboxylate

ethyl (4R)-2-tert-butyl-3-formyl-4-hydroxy-7-methoxychromene-4-carboxylate (PubChem CID 102052186) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is ethyl (4R)-2-tert-butyl-3-formyl-4-hydroxy-7-methoxychromene-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-tert-butyl-3-formyl-4-hydroxy-7-methoxychromene-4-carboxylate
PubChem CID102052186
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Nameethyl (4R)-2-tert-butyl-3-formyl-4-hydroxy-7-methoxychromene-4-carboxylate
SMILESCCOC(=O)[C@]1(O)C(C=O)=C(C(C)(C)C)Oc2cc(OC)ccc21
InChIInChI=1S/C18H22O6/c1-6-23-16(20)18(21)12-8-7-11(22-5)9-14(12)24-15(13(18)10-19)17(2,3)4/h7-10,21H,6H2,1-5H3/t18-/m1/s1
InChIKeyUJAZFPDOZYOQRY-GOSISDBHSA-N
XLogP2.34
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3aR,8bS)-3a-hydroxy-6-methoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-carboxylate
CID 102289583
ethyl (4R)-3-formyl-4-hydroxy-6-methyl-2-phenylchromene-4-carboxylate
CID 102052183
ethyl (4R)-2-(4-bromophenyl)-3-formyl-4-hydroxy-6-methylchromene-4-carboxylate
CID 102052187
diethyl 6-methoxy-3-(2-oxopropyl)-3H-1-benzofuran-2,2-dicarboxylate
CID 53495456
ethyl (2R)-2-amino-5-methoxy-1,3-dihydroindene-2-carboxylate
CID 45112147
ethyl (4R)-7-methoxy-3'-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylate
CID 139426939
ethyl 7-methoxy-2,2-dioxo-1,2λ6-benzoxathiine-3-carboxylate
CID 138966901
ethyl 2-(3-methoxyphenyl)oxirane-2-carboxylate
CID 174756675
ethyl 3-(2,2-dimethylpropyl)-5-methoxy-1-methyl-2H-indole-3-carboxylate
CID 101274716
ethyl 2-(3,6-dihydroxy-2H-1-benzofuran-3-yl)-2-methylpropanoate
CID 55071894
ethyl 3-(2-amino-4-methoxyphenyl)prop-2-ynoate
CID 165458923
ethyl 2-bromo-4-methoxybenzoate
CID 46311272

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-tert-butyl-3-formyl-4-hydroxy-7-methoxychromene-4-carboxylate?
The IUPAC name of ethyl (4R)-2-tert-butyl-3-formyl-4-hydroxy-7-methoxychromene-4-carboxylate (CID 102052186) is ethyl (4R)-2-tert-butyl-3-formyl-4-hydroxy-7-methoxychromene-4-carboxylate.
What is the SMILES notation for ethyl (4R)-2-tert-butyl-3-formyl-4-hydroxy-7-methoxychromene-4-carboxylate?
The canonical SMILES for ethyl (4R)-2-tert-butyl-3-formyl-4-hydroxy-7-methoxychromene-4-carboxylate is CCOC(=O)[C@]1(O)C(C=O)=C(C(C)(C)C)Oc2cc(OC)ccc21.
What is the InChIKey of ethyl (4R)-2-tert-butyl-3-formyl-4-hydroxy-7-methoxychromene-4-carboxylate?
The InChIKey is UJAZFPDOZYOQRY-GOSISDBHSA-N. The full InChI is InChI=1S/C18H22O6/c1-6-23-16(20)18(21)12-8-7-11(22-5)9-14(12)24-15(13(18)10-19)17(2,3)4/h7-10,21H,6H2,1-5H3/t18-/m1/s1.
What are the key properties of ethyl (4R)-2-tert-butyl-3-formyl-4-hydroxy-7-methoxychromene-4-carboxylate?
ethyl (4R)-2-tert-butyl-3-formyl-4-hydroxy-7-methoxychromene-4-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-tert-butyl-3-formyl-4-hydroxy-7-methoxychromene-4-carboxylate is sourced from PubChem (CID 102052186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).