diethyl (1S,8S,9R)-9-acetyl-11-oxatricyclo[6.2.1.02,6]undec-2(6)-ene-4,4-dicarboxylate

C18H24O6 — CID 134961489

IUPACdiethyl (1S,8S,9R)-9-acetyl-11-oxatricyclo[6.2.1.02,6]undec-2(6)-ene-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(C1)[C@@H]1C[C@@H](C(C)=O)[C@H](C2)O1
InChIInChI=1S/C18H24O6/c1-4-22-16(20)18(17(21)23-5-2)8-11-6-14-12(10(3)19)7-15(24-14)13(11)9-18/h12,14-15H,4-9H2,1-3H3/t12-,14-,15-/m0/s1
InChIKeyVAWPNDVPRUJPKS-QEJZJMRPSA-N
MW336.38 g/mol
LogP1.96
Rot. Bonds5

About diethyl (1S,8S,9R)-9-acetyl-11-oxatricyclo[6.2.1.02,6]undec-2(6)-ene-4,4-dicarboxylate

diethyl (1S,8S,9R)-9-acetyl-11-oxatricyclo[6.2.1.02,6]undec-2(6)-ene-4,4-dicarboxylate (PubChem CID 134961489) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is diethyl (1S,8S,9R)-9-acetyl-11-oxatricyclo[6.2.1.02,6]undec-2(6)-ene-4,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,8S,9R)-9-acetyl-11-oxatricyclo[6.2.1.02,6]undec-2(6)-ene-4,4-dicarboxylate
PubChem CID134961489
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Namediethyl (1S,8S,9R)-9-acetyl-11-oxatricyclo[6.2.1.02,6]undec-2(6)-ene-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(C1)[C@@H]1C[C@@H](C(C)=O)[C@H](C2)O1
InChIInChI=1S/C18H24O6/c1-4-22-16(20)18(17(21)23-5-2)8-11-6-14-12(10(3)19)7-15(24-14)13(11)9-18/h12,14-15H,4-9H2,1-3H3/t12-,14-,15-/m0/s1
InChIKeyVAWPNDVPRUJPKS-QEJZJMRPSA-N
XLogP1.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (1S,8S,9R)-9-acetyl-11-oxatricyclo[6.2.1.02,6]undec-2(6)-ene-4,4-dicarboxylate?
The IUPAC name of diethyl (1S,8S,9R)-9-acetyl-11-oxatricyclo[6.2.1.02,6]undec-2(6)-ene-4,4-dicarboxylate (CID 134961489) is diethyl (1S,8S,9R)-9-acetyl-11-oxatricyclo[6.2.1.02,6]undec-2(6)-ene-4,4-dicarboxylate.
What is the SMILES notation for diethyl (1S,8S,9R)-9-acetyl-11-oxatricyclo[6.2.1.02,6]undec-2(6)-ene-4,4-dicarboxylate?
The canonical SMILES for diethyl (1S,8S,9R)-9-acetyl-11-oxatricyclo[6.2.1.02,6]undec-2(6)-ene-4,4-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=C(C1)[C@@H]1C[C@@H](C(C)=O)[C@H](C2)O1.
What is the InChIKey of diethyl (1S,8S,9R)-9-acetyl-11-oxatricyclo[6.2.1.02,6]undec-2(6)-ene-4,4-dicarboxylate?
The InChIKey is VAWPNDVPRUJPKS-QEJZJMRPSA-N. The full InChI is InChI=1S/C18H24O6/c1-4-22-16(20)18(17(21)23-5-2)8-11-6-14-12(10(3)19)7-15(24-14)13(11)9-18/h12,14-15H,4-9H2,1-3H3/t12-,14-,15-/m0/s1.
What are the key properties of diethyl (1S,8S,9R)-9-acetyl-11-oxatricyclo[6.2.1.02,6]undec-2(6)-ene-4,4-dicarboxylate?
diethyl (1S,8S,9R)-9-acetyl-11-oxatricyclo[6.2.1.02,6]undec-2(6)-ene-4,4-dicarboxylate has a molecular weight of 336.38 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,8S,9R)-9-acetyl-11-oxatricyclo[6.2.1.02,6]undec-2(6)-ene-4,4-dicarboxylate is sourced from PubChem (CID 134961489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).