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

C22H32O4 — CID 21301422

IUPAC2-(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
SMILESCC(C)(OC(=O)C1(C)CC2C=CC1C2)C1C(=O)OC2(C)CCC1C2(C)C
InChIInChI=1S/C22H32O4/c1-19(2)15-9-10-22(19,6)25-17(23)16(15)20(3,4)26-18(24)21(5)12-13-7-8-14(21)11-13/h7-8,13-16H,9-12H2,1-6H3
InChIKeyHHOKEMLWDVAENS-UHFFFAOYSA-N
MW360.49 g/mol
LogP4.28
Rot. Bonds3

About 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

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 (PubChem CID 21301422) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID21301422
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name2-(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
SMILESCC(C)(OC(=O)C1(C)CC2C=CC1C2)C1C(=O)OC2(C)CCC1C2(C)C
InChIInChI=1S/C22H32O4/c1-19(2)15-9-10-22(19,6)25-17(23)16(15)20(3,4)26-18(24)21(5)12-13-7-8-14(21)11-13/h7-8,13-16H,9-12H2,1-6H3
InChIKeyHHOKEMLWDVAENS-UHFFFAOYSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(OC(=O)C1(C)CC2C=CC1C2)C1C(=O)OC2(C)CCC1C2(C)C.
What is the InChIKey of 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?
The InChIKey is HHOKEMLWDVAENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c1-19(2)15-9-10-22(19,6)25-17(23)16(15)20(3,4)26-18(24)21(5)12-13-7-8-14(21)11-13/h7-8,13-16H,9-12H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 360.49 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21301422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).