ethyl (1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate

C13H16O3 — CID 102191660

IUPACethyl (1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate
SMILESCCOC(=O)C1=C[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O
InChIInChI=1S/C13H16O3/c1-2-16-13(15)10-6-9-7-3-4-8(5-7)11(9)12(10)14/h6-9,11H,2-5H2,1H3/t7-,8+,9+,11-/m1/s1
InChIKeyXUPUZWOXQHWABC-UYAYMFIHSA-N
MW220.27 g/mol
LogP1.72
Rot. Bonds2

About ethyl (1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate

ethyl (1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate (PubChem CID 102191660) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl (1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate
PubChem CID102191660
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Nameethyl (1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate
SMILESCCOC(=O)C1=C[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O
InChIInChI=1S/C13H16O3/c1-2-16-13(15)10-6-9-7-3-4-8(5-7)11(9)12(10)14/h6-9,11H,2-5H2,1H3/t7-,8+,9+,11-/m1/s1
InChIKeyXUPUZWOXQHWABC-UYAYMFIHSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate?
The IUPAC name of ethyl (1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate (CID 102191660) is ethyl (1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate.
What is the SMILES notation for ethyl (1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate?
The canonical SMILES for ethyl (1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate is CCOC(=O)C1=C[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O.
What is the InChIKey of ethyl (1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate?
The InChIKey is XUPUZWOXQHWABC-UYAYMFIHSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-16-13(15)10-6-9-7-3-4-8(5-7)11(9)12(10)14/h6-9,11H,2-5H2,1H3/t7-,8+,9+,11-/m1/s1.
What are the key properties of ethyl (1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate?
ethyl (1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate is sourced from PubChem (CID 102191660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).