tert-butyl 4,7-dioxo-2-phenyl-5,6,8,8a-tetrahydrochromene-4a-carboxylate

C20H22O5 — CID 15267447

IUPACtert-butyl 4,7-dioxo-2-phenyl-5,6,8,8a-tetrahydrochromene-4a-carboxylate
SMILESCC(C)(C)OC(=O)C12CCC(=O)CC1OC(c1ccccc1)=CC2=O
InChIInChI=1S/C20H22O5/c1-19(2,3)25-18(23)20-10-9-14(21)11-17(20)24-15(12-16(20)22)13-7-5-4-6-8-13/h4-8,12,17H,9-11H2,1-3H3
InChIKeyXSEYMPXAVGQUEE-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.08
Rot. Bonds2

About tert-butyl 4,7-dioxo-2-phenyl-5,6,8,8a-tetrahydrochromene-4a-carboxylate

tert-butyl 4,7-dioxo-2-phenyl-5,6,8,8a-tetrahydrochromene-4a-carboxylate (PubChem CID 15267447) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is tert-butyl 4,7-dioxo-2-phenyl-5,6,8,8a-tetrahydrochromene-4a-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,7-dioxo-2-phenyl-5,6,8,8a-tetrahydrochromene-4a-carboxylate
PubChem CID15267447
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Nametert-butyl 4,7-dioxo-2-phenyl-5,6,8,8a-tetrahydrochromene-4a-carboxylate
SMILESCC(C)(C)OC(=O)C12CCC(=O)CC1OC(c1ccccc1)=CC2=O
InChIInChI=1S/C20H22O5/c1-19(2,3)25-18(23)20-10-9-14(21)11-17(20)24-15(12-16(20)22)13-7-5-4-6-8-13/h4-8,12,17H,9-11H2,1-3H3
InChIKeyXSEYMPXAVGQUEE-UHFFFAOYSA-N
XLogP3.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,7-dioxo-2-phenyl-5,6,8,8a-tetrahydrochromene-4a-carboxylate?
The IUPAC name of tert-butyl 4,7-dioxo-2-phenyl-5,6,8,8a-tetrahydrochromene-4a-carboxylate (CID 15267447) is tert-butyl 4,7-dioxo-2-phenyl-5,6,8,8a-tetrahydrochromene-4a-carboxylate.
What is the SMILES notation for tert-butyl 4,7-dioxo-2-phenyl-5,6,8,8a-tetrahydrochromene-4a-carboxylate?
The canonical SMILES for tert-butyl 4,7-dioxo-2-phenyl-5,6,8,8a-tetrahydrochromene-4a-carboxylate is CC(C)(C)OC(=O)C12CCC(=O)CC1OC(c1ccccc1)=CC2=O.
What is the InChIKey of tert-butyl 4,7-dioxo-2-phenyl-5,6,8,8a-tetrahydrochromene-4a-carboxylate?
The InChIKey is XSEYMPXAVGQUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-19(2,3)25-18(23)20-10-9-14(21)11-17(20)24-15(12-16(20)22)13-7-5-4-6-8-13/h4-8,12,17H,9-11H2,1-3H3.
What are the key properties of tert-butyl 4,7-dioxo-2-phenyl-5,6,8,8a-tetrahydrochromene-4a-carboxylate?
tert-butyl 4,7-dioxo-2-phenyl-5,6,8,8a-tetrahydrochromene-4a-carboxylate has a molecular weight of 342.39 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,7-dioxo-2-phenyl-5,6,8,8a-tetrahydrochromene-4a-carboxylate is sourced from PubChem (CID 15267447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).