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

C19H26O4 — CID 21301437

IUPAC(1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC12CCC(C(COC(=O)C3CC4C=CC3C4)C(=O)O1)C2(C)C
InChIInChI=1S/C19H26O4/c1-18(2)15-6-7-19(18,3)23-17(21)14(15)10-22-16(20)13-9-11-4-5-12(13)8-11/h4-5,11-15H,6-10H2,1-3H3
InChIKeyLRWNPMJJJMCDET-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.11
Rot. Bonds3

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

(1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 21301437) 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)methyl 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)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID21301437
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)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC12CCC(C(COC(=O)C3CC4C=CC3C4)C(=O)O1)C2(C)C
InChIInChI=1S/C19H26O4/c1-18(2)15-6-7-19(18,3)23-17(21)14(15)10-22-16(20)13-9-11-4-5-12(13)8-11/h4-5,11-15H,6-10H2,1-3H3
InChIKeyLRWNPMJJJMCDET-UHFFFAOYSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.11
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-O-(4-methyl-2-oxooxan-4-yl) 5-O-(10-tricyclo[5.2.1.02,6]dec-3-enyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 20675719
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
(3-Oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21301429
(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

Frequently Asked Questions

What is the IUPAC name of (1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl 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)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 21301437) is (1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl 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)methyl 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)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC12CCC(C(COC(=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)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is LRWNPMJJJMCDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-18(2)15-6-7-19(18,3)23-17(21)14(15)10-22-16(20)13-9-11-4-5-12(13)8-11/h4-5,11-15H,6-10H2,1-3H3.
What are the key properties of (1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 318.41 g/mol, XLogP of 3.11, 3 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)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 21301437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).