(1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C19H26O4 — CID 21301433

IUPAC(1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C(=O)OC2C(=O)OC3(C)CCC2C3(C)C)CC2C=CC1C2
InChIInChI=1S/C19H26O4/c1-17(2)13-7-8-19(17,4)23-15(20)14(13)22-16(21)18(3)10-11-5-6-12(18)9-11/h5-6,11-14H,7-10H2,1-4H3
InChIKeyPPSWAWHQYYABPO-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.25
Rot. Bonds2

About (1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

(1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 21301433) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is (1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID21301433
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name(1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C(=O)OC2C(=O)OC3(C)CCC2C3(C)C)CC2C=CC1C2
InChIInChI=1S/C19H26O4/c1-17(2)13-7-8-19(17,4)23-15(20)14(13)22-16(21)18(3)10-11-5-6-12(18)9-11/h5-6,11-14H,7-10H2,1-4H3
InChIKeyPPSWAWHQYYABPO-UHFFFAOYSA-N
XLogP3.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (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) is (1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CC1(C(=O)OC2C(=O)OC3(C)CCC2C3(C)C)CC2C=CC1C2.
What is the InChIKey of (1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is PPSWAWHQYYABPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-17(2)13-7-8-19(17,4)23-15(20)14(13)22-16(21)18(3)10-11-5-6-12(18)9-11/h5-6,11-14H,7-10H2,1-4H3.
What are the key properties of (1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 318.41 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 21301433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).