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

C18H24O4 — CID 21301434

IUPAC(1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC12CCC(C(OC(=O)C3CC4C=CC3C4)C(=O)O1)C2(C)C
InChIInChI=1S/C18H24O4/c1-17(2)13-6-7-18(17,3)22-16(20)14(13)21-15(19)12-9-10-4-5-11(12)8-10/h4-5,10-14H,6-9H2,1-3H3
InChIKeyFMLONDCKRXKZFI-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.86
Rot. Bonds2

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

(1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 21301434) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is (1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) bicyclo[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) bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID21301434
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name(1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC12CCC(C(OC(=O)C3CC4C=CC3C4)C(=O)O1)C2(C)C
InChIInChI=1S/C18H24O4/c1-17(2)13-6-7-18(17,3)22-16(20)14(13)21-15(19)12-9-10-4-5-11(12)8-10/h4-5,10-14H,6-9H2,1-3H3
InChIKeyFMLONDCKRXKZFI-UHFFFAOYSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.86
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) bicyclo[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) bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 21301434) is (1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) bicyclo[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) bicyclo[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) bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC12CCC(C(OC(=O)C3CC4C=CC3C4)C(=O)O1)C2(C)C.
What is the InChIKey of (1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is FMLONDCKRXKZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-17(2)13-6-7-18(17,3)22-16(20)14(13)21-15(19)12-9-10-4-5-11(12)8-10/h4-5,10-14H,6-9H2,1-3H3.
What are the key properties of (1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.86, 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) bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 21301434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).