tert-butyl (1R,2R,6R,7R)-5-cyclopentylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate

C21H28O4 — CID 135033499

IUPACtert-butyl (1R,2R,6R,7R)-5-cyclopentylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@]12O[C@](C)(CCC1=O)[C@H]1C(=C3CCCC3)C=C[C@H]12
InChIInChI=1S/C21H28O4/c1-19(2,3)24-18(23)21-15-10-9-14(13-7-5-6-8-13)17(15)20(4,25-21)12-11-16(21)22/h9-10,15,17H,5-8,11-12H2,1-4H3/t15-,17+,20-,21-/m1/s1
InChIKeyZYCKMXMYPSCDKB-ZHFAOOELSA-N
MW344.45 g/mol
LogP3.89
Rot. Bonds1

About tert-butyl (1R,2R,6R,7R)-5-cyclopentylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate

tert-butyl (1R,2R,6R,7R)-5-cyclopentylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate (PubChem CID 135033499) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is tert-butyl (1R,2R,6R,7R)-5-cyclopentylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,6R,7R)-5-cyclopentylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate
PubChem CID135033499
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Nametert-butyl (1R,2R,6R,7R)-5-cyclopentylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@]12O[C@](C)(CCC1=O)[C@H]1C(=C3CCCC3)C=C[C@H]12
InChIInChI=1S/C21H28O4/c1-19(2,3)24-18(23)21-15-10-9-14(13-7-5-6-8-13)17(15)20(4,25-21)12-11-16(21)22/h9-10,15,17H,5-8,11-12H2,1-4H3/t15-,17+,20-,21-/m1/s1
InChIKeyZYCKMXMYPSCDKB-ZHFAOOELSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1R,2R,6R,7R)-5-cyclopentylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate?
The IUPAC name of tert-butyl (1R,2R,6R,7R)-5-cyclopentylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate (CID 135033499) is tert-butyl (1R,2R,6R,7R)-5-cyclopentylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,6R,7R)-5-cyclopentylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,6R,7R)-5-cyclopentylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate is CC(C)(C)OC(=O)[C@]12O[C@](C)(CCC1=O)[C@H]1C(=C3CCCC3)C=C[C@H]12.
What is the InChIKey of tert-butyl (1R,2R,6R,7R)-5-cyclopentylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate?
The InChIKey is ZYCKMXMYPSCDKB-ZHFAOOELSA-N. The full InChI is InChI=1S/C21H28O4/c1-19(2,3)24-18(23)21-15-10-9-14(13-7-5-6-8-13)17(15)20(4,25-21)12-11-16(21)22/h9-10,15,17H,5-8,11-12H2,1-4H3/t15-,17+,20-,21-/m1/s1.
What are the key properties of tert-butyl (1R,2R,6R,7R)-5-cyclopentylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate?
tert-butyl (1R,2R,6R,7R)-5-cyclopentylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate has a molecular weight of 344.45 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,6R,7R)-5-cyclopentylidene-7-methyl-10-oxo-11-oxatricyclo[5.3.1.02,6]undec-3-ene-1-carboxylate is sourced from PubChem (CID 135033499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).