(9-oxo-8-oxatricyclo[5.3.1.02,6]undecan-10-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C19H24O4 — CID 21301442

IUPAC(9-oxo-8-oxatricyclo[5.3.1.02,6]undecan-10-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCC1C(=O)OC2CC1C1CCCC21)C1CC2C=CC1C2
InChIInChI=1S/C19H24O4/c20-18(14-7-10-4-5-11(14)6-10)22-9-16-15-8-17(23-19(16)21)13-3-1-2-12(13)15/h4-5,10-17H,1-3,6-9H2
InChIKeyGDGJXPMSEQIANM-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.72
Rot. Bonds3

About (9-oxo-8-oxatricyclo[5.3.1.02,6]undecan-10-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

(9-oxo-8-oxatricyclo[5.3.1.02,6]undecan-10-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 21301442) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is (9-oxo-8-oxatricyclo[5.3.1.02,6]undecan-10-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(9-oxo-8-oxatricyclo[5.3.1.02,6]undecan-10-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID21301442
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name(9-oxo-8-oxatricyclo[5.3.1.02,6]undecan-10-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCC1C(=O)OC2CC1C1CCCC21)C1CC2C=CC1C2
InChIInChI=1S/C19H24O4/c20-18(14-7-10-4-5-11(14)6-10)22-9-16-15-8-17(23-19(16)21)13-3-1-2-12(13)15/h4-5,10-17H,1-3,6-9H2
InChIKeyGDGJXPMSEQIANM-UHFFFAOYSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.72
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 (9-oxo-8-oxatricyclo[5.3.1.02,6]undecan-10-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (9-oxo-8-oxatricyclo[5.3.1.02,6]undecan-10-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 21301442) is (9-oxo-8-oxatricyclo[5.3.1.02,6]undecan-10-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (9-oxo-8-oxatricyclo[5.3.1.02,6]undecan-10-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (9-oxo-8-oxatricyclo[5.3.1.02,6]undecan-10-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCC1C(=O)OC2CC1C1CCCC21)C1CC2C=CC1C2.
What is the InChIKey of (9-oxo-8-oxatricyclo[5.3.1.02,6]undecan-10-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is GDGJXPMSEQIANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4/c20-18(14-7-10-4-5-11(14)6-10)22-9-16-15-8-17(23-19(16)21)13-3-1-2-12(13)15/h4-5,10-17H,1-3,6-9H2.
What are the key properties of (9-oxo-8-oxatricyclo[5.3.1.02,6]undecan-10-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(9-oxo-8-oxatricyclo[5.3.1.02,6]undecan-10-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-oxo-8-oxatricyclo[5.3.1.02,6]undecan-10-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 21301442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).