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

C15H16O4 — CID 11425444

IUPACethyl (1S,2R,5R,6S)-3,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-8-carboxylate
SMILESCCOC(=O)C1=C[C@H]2C(=O)[C@@H](C=C1)[C@H]1C[C@@H]2CC1=O
InChIInChI=1S/C15H16O4/c1-2-19-15(18)8-3-4-10-12-6-9(7-13(12)16)11(5-8)14(10)17/h3-5,9-12H,2,6-7H2,1H3/t9-,10+,11-,12-/m1/s1
InChIKeyDBRCRPXTERHZQF-WRWGMCAJSA-N
MW260.29 g/mol
LogP1.46
Rot. Bonds2

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

ethyl (1S,2R,5R,6S)-3,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-8-carboxylate (PubChem CID 11425444) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl (1S,2R,5R,6S)-3,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-8-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,5R,6S)-3,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-8-carboxylate
PubChem CID11425444
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Nameethyl (1S,2R,5R,6S)-3,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-8-carboxylate
SMILESCCOC(=O)C1=C[C@H]2C(=O)[C@@H](C=C1)[C@H]1C[C@@H]2CC1=O
InChIInChI=1S/C15H16O4/c1-2-19-15(18)8-3-4-10-12-6-9(7-13(12)16)11(5-8)14(10)17/h3-5,9-12H,2,6-7H2,1H3/t9-,10+,11-,12-/m1/s1
InChIKeyDBRCRPXTERHZQF-WRWGMCAJSA-N
XLogP1.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,5R,6S)-3,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-8-carboxylate?
The IUPAC name of ethyl (1S,2R,5R,6S)-3,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-8-carboxylate (CID 11425444) is ethyl (1S,2R,5R,6S)-3,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-8-carboxylate.
What is the SMILES notation for ethyl (1S,2R,5R,6S)-3,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-8-carboxylate?
The canonical SMILES for ethyl (1S,2R,5R,6S)-3,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-8-carboxylate is CCOC(=O)C1=C[C@H]2C(=O)[C@@H](C=C1)[C@H]1C[C@@H]2CC1=O.
What is the InChIKey of ethyl (1S,2R,5R,6S)-3,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-8-carboxylate?
The InChIKey is DBRCRPXTERHZQF-WRWGMCAJSA-N. The full InChI is InChI=1S/C15H16O4/c1-2-19-15(18)8-3-4-10-12-6-9(7-13(12)16)11(5-8)14(10)17/h3-5,9-12H,2,6-7H2,1H3/t9-,10+,11-,12-/m1/s1.
What are the key properties of ethyl (1S,2R,5R,6S)-3,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-8-carboxylate?
ethyl (1S,2R,5R,6S)-3,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-8-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 1.46, 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,6S)-3,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-8-carboxylate is sourced from PubChem (CID 11425444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).