ethyl (1S,2R,5R,6R)-7,10-dimethyl-3,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-8-carboxylate

C17H20O4 — CID 166447953

IUPACethyl (1S,2R,5R,6R)-7,10-dimethyl-3,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-8-carboxylate
SMILESCCOC(=O)C1=C(C)[C@@H]2C(=O)[C@H](C(C)=C1)[C@H]1C[C@@H]2CC1=O
InChIInChI=1S/C17H20O4/c1-4-21-17(20)11-5-8(2)14-12-6-10(7-13(12)18)15(9(11)3)16(14)19/h5,10,12,14-15H,4,6-7H2,1-3H3/t10-,12+,14-,15+/m1/s1
InChIKeyACLQSGDNRQFZJC-BQPHKTIFSA-N
MW288.34 g/mol
LogP2.24
Rot. Bonds2

About ethyl (1S,2R,5R,6R)-7,10-dimethyl-3,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-8-carboxylate

ethyl (1S,2R,5R,6R)-7,10-dimethyl-3,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-8-carboxylate (PubChem CID 166447953) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is ethyl (1S,2R,5R,6R)-7,10-dimethyl-3,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-8-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,5R,6R)-7,10-dimethyl-3,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-8-carboxylate
PubChem CID166447953
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Nameethyl (1S,2R,5R,6R)-7,10-dimethyl-3,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-8-carboxylate
SMILESCCOC(=O)C1=C(C)[C@@H]2C(=O)[C@H](C(C)=C1)[C@H]1C[C@@H]2CC1=O
InChIInChI=1S/C17H20O4/c1-4-21-17(20)11-5-8(2)14-12-6-10(7-13(12)18)15(9(11)3)16(14)19/h5,10,12,14-15H,4,6-7H2,1-3H3/t10-,12+,14-,15+/m1/s1
InChIKeyACLQSGDNRQFZJC-BQPHKTIFSA-N
XLogP2.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1S,2R,5R,6R)-7,10-dimethyl-3,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,5R,6R)-7,10-dimethyl-3,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-8-carboxylate?
The IUPAC name of ethyl (1S,2R,5R,6R)-7,10-dimethyl-3,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-8-carboxylate (CID 166447953) is ethyl (1S,2R,5R,6R)-7,10-dimethyl-3,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-8-carboxylate.
What is the SMILES notation for ethyl (1S,2R,5R,6R)-7,10-dimethyl-3,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-8-carboxylate?
The canonical SMILES for ethyl (1S,2R,5R,6R)-7,10-dimethyl-3,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-8-carboxylate is CCOC(=O)C1=C(C)[C@@H]2C(=O)[C@H](C(C)=C1)[C@H]1C[C@@H]2CC1=O.
What is the InChIKey of ethyl (1S,2R,5R,6R)-7,10-dimethyl-3,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-8-carboxylate?
The InChIKey is ACLQSGDNRQFZJC-BQPHKTIFSA-N. The full InChI is InChI=1S/C17H20O4/c1-4-21-17(20)11-5-8(2)14-12-6-10(7-13(12)18)15(9(11)3)16(14)19/h5,10,12,14-15H,4,6-7H2,1-3H3/t10-,12+,14-,15+/m1/s1.
What are the key properties of ethyl (1S,2R,5R,6R)-7,10-dimethyl-3,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-8-carboxylate?
ethyl (1S,2R,5R,6R)-7,10-dimethyl-3,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-8-carboxylate has a molecular weight of 288.34 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,5R,6R)-7,10-dimethyl-3,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-8-carboxylate is sourced from PubChem (CID 166447953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).