tert-butyl (1R,9S,11R,13R)-2-oxo-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13-carboxylate

C19H22O4 — CID 177392528

IUPACtert-butyl (1R,9S,11R,13R)-2-oxo-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@@H]2C[C@@H]3O[C@@]2(C1)C(=O)c1ccccc13
InChIInChI=1S/C19H22O4/c1-18(2,3)23-17(21)11-8-12-9-15-13-6-4-5-7-14(13)16(20)19(12,10-11)22-15/h4-7,11-12,15H,8-10H2,1-3H3/t11-,12-,15+,19-/m1/s1
InChIKeySPJTYAMALXNZLP-JFVXACQESA-N
MW314.38 g/mol
LogP3.45
Rot. Bonds1

About tert-butyl (1R,9S,11R,13R)-2-oxo-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13-carboxylate

tert-butyl (1R,9S,11R,13R)-2-oxo-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13-carboxylate (PubChem CID 177392528) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is tert-butyl (1R,9S,11R,13R)-2-oxo-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,9S,11R,13R)-2-oxo-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13-carboxylate
PubChem CID177392528
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Nametert-butyl (1R,9S,11R,13R)-2-oxo-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@@H]2C[C@@H]3O[C@@]2(C1)C(=O)c1ccccc13
InChIInChI=1S/C19H22O4/c1-18(2,3)23-17(21)11-8-12-9-15-13-6-4-5-7-14(13)16(20)19(12,10-11)22-15/h4-7,11-12,15H,8-10H2,1-3H3/t11-,12-,15+,19-/m1/s1
InChIKeySPJTYAMALXNZLP-JFVXACQESA-N
XLogP3.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1R,9S,11R,13R)-2-oxo-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,9S,11R,13R)-2-oxo-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13-carboxylate?
The IUPAC name of tert-butyl (1R,9S,11R,13R)-2-oxo-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13-carboxylate (CID 177392528) is tert-butyl (1R,9S,11R,13R)-2-oxo-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13-carboxylate.
What is the SMILES notation for tert-butyl (1R,9S,11R,13R)-2-oxo-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13-carboxylate?
The canonical SMILES for tert-butyl (1R,9S,11R,13R)-2-oxo-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13-carboxylate is CC(C)(C)OC(=O)[C@@H]1C[C@@H]2C[C@@H]3O[C@@]2(C1)C(=O)c1ccccc13.
What is the InChIKey of tert-butyl (1R,9S,11R,13R)-2-oxo-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13-carboxylate?
The InChIKey is SPJTYAMALXNZLP-JFVXACQESA-N. The full InChI is InChI=1S/C19H22O4/c1-18(2,3)23-17(21)11-8-12-9-15-13-6-4-5-7-14(13)16(20)19(12,10-11)22-15/h4-7,11-12,15H,8-10H2,1-3H3/t11-,12-,15+,19-/m1/s1.
What are the key properties of tert-butyl (1R,9S,11R,13R)-2-oxo-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13-carboxylate?
tert-butyl (1R,9S,11R,13R)-2-oxo-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13-carboxylate has a molecular weight of 314.38 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,9S,11R,13R)-2-oxo-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13-carboxylate is sourced from PubChem (CID 177392528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).