(9,9-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C22H32O3 — CID 59217530

IUPAC(9,9-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C(=O)OCOC2C3CC(C4CCCC43)C2(C)C)CC2C=CC1C2
InChIInChI=1S/C22H32O3/c1-21(2)18-10-17(15-5-4-6-16(15)18)19(21)24-12-25-20(23)22(3)11-13-7-8-14(22)9-13/h7-8,13-19H,4-6,9-12H2,1-3H3
InChIKeyCXLZQDLBAKMNDK-UHFFFAOYSA-N
MW344.50 g/mol
LogP4.57
Rot. Bonds4

About (9,9-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

(9,9-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 59217530) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (9,9-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(9,9-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID59217530
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(9,9-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C(=O)OCOC2C3CC(C4CCCC43)C2(C)C)CC2C=CC1C2
InChIInChI=1S/C22H32O3/c1-21(2)18-10-17(15-5-4-6-16(15)18)19(21)24-12-25-20(23)22(3)11-13-7-8-14(22)9-13/h7-8,13-19H,4-6,9-12H2,1-3H3
InChIKeyCXLZQDLBAKMNDK-UHFFFAOYSA-N
XLogP4.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9,9-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (9,9-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 59217530) is (9,9-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (9,9-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (9,9-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CC1(C(=O)OCOC2C3CC(C4CCCC43)C2(C)C)CC2C=CC1C2.
What is the InChIKey of (9,9-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is CXLZQDLBAKMNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3/c1-21(2)18-10-17(15-5-4-6-16(15)18)19(21)24-12-25-20(23)22(3)11-13-7-8-14(22)9-13/h7-8,13-19H,4-6,9-12H2,1-3H3.
What are the key properties of (9,9-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
(9,9-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 344.50 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9,9-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 59217530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).