(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C17H22O4 — CID 21301429

IUPAC(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C(=O)OCC2C(=O)OC3CCC2C3)CC2C=CC1C2
InChIInChI=1S/C17H22O4/c1-17(8-10-2-4-12(17)6-10)16(19)20-9-14-11-3-5-13(7-11)21-15(14)18/h2,4,10-14H,3,5-9H2,1H3
InChIKeyBNUGUNCJGZVCKU-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.47
Rot. Bonds3

About (3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 21301429) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is (3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID21301429
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C(=O)OCC2C(=O)OC3CCC2C3)CC2C=CC1C2
InChIInChI=1S/C17H22O4/c1-17(8-10-2-4-12(17)6-10)16(19)20-9-14-11-3-5-13(7-11)21-15(14)18/h2,4,10-14H,3,5-9H2,1H3
InChIKeyBNUGUNCJGZVCKU-UHFFFAOYSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylic acid, 2-(4-methylcyclohex-3-enyl)propyl ester
CID 565135
1-(1,8,8-Trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21301415
2-(3-Oxo-2-oxabicyclo[3.2.1]octan-4-yl)propan-2-yl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21301418
2-(3-Oxo-2-oxabicyclo[3.2.1]octan-4-yl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21301419
2-(1,8,8-Trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)propan-2-yl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21301422
(3-Oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21301425
(3-Oxo-2-oxabicyclo[3.2.1]octan-4-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21301427
(1,8,8-Trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21301433
(1,8,8-Trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21301434
(1,8,8-Trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21301436
(1,8,8-Trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21301437
(9-Oxo-8-oxatricyclo[5.3.1.02,6]undecan-10-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21301442

Frequently Asked Questions

What is the IUPAC name of (3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 21301429) is (3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CC1(C(=O)OCC2C(=O)OC3CCC2C3)CC2C=CC1C2.
What is the InChIKey of (3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is BNUGUNCJGZVCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-17(8-10-2-4-12(17)6-10)16(19)20-9-14-11-3-5-13(7-11)21-15(14)18/h2,4,10-14H,3,5-9H2,1H3.
What are the key properties of (3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
(3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 21301429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).