(1'S,2'R,5R,7'S,8'R)-spiro[oxolane-5,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-2,3'-dione

C14H14O3 — CID 11160572

IUPAC(1'S,2'R,5R,7'S,8'R)-spiro[oxolane-5,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-2,3'-dione
SMILESO=C1CC[C@]2(C=CC(=O)[C@H]3[C@@H]2[C@H]2C=C[C@@H]3C2)O1
InChIInChI=1S/C14H14O3/c15-10-3-5-14(6-4-11(16)17-14)13-9-2-1-8(7-9)12(10)13/h1-3,5,8-9,12-13H,4,6-7H2/t8-,9+,12+,13+,14+/m1/s1
InChIKeyCLXYVEQBFUPYGH-LKKYHPLOSA-N
MW230.26 g/mol
LogP1.64
Rot. Bonds

About (1'S,2'R,5R,7'S,8'R)-spiro[oxolane-5,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-2,3'-dione

(1'S,2'R,5R,7'S,8'R)-spiro[oxolane-5,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-2,3'-dione (PubChem CID 11160572) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is (1'S,2'R,5R,7'S,8'R)-spiro[oxolane-5,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-2,3'-dione.

Molecular Properties

Compound Name(1'S,2'R,5R,7'S,8'R)-spiro[oxolane-5,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-2,3'-dione
PubChem CID11160572
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name(1'S,2'R,5R,7'S,8'R)-spiro[oxolane-5,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-2,3'-dione
SMILESO=C1CC[C@]2(C=CC(=O)[C@H]3[C@@H]2[C@H]2C=C[C@@H]3C2)O1
InChIInChI=1S/C14H14O3/c15-10-3-5-14(6-4-11(16)17-14)13-9-2-1-8(7-9)12(10)13/h1-3,5,8-9,12-13H,4,6-7H2/t8-,9+,12+,13+,14+/m1/s1
InChIKeyCLXYVEQBFUPYGH-LKKYHPLOSA-N
XLogP1.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1'S,2'R,5R,7'S,8'R)-spiro[oxolane-5,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-2,3'-dione with MolForge

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Related Compounds

(1S,4R,6S,7S,11S)-6-ethenyl-2-oxatricyclo[5.3.1.04,11]undec-9-ene-3,8-dione
CID 134963680
(1S,2R,6R,7S,8R)-6-methoxy-6-methyltricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 154720340
(3aS,7aR)-3a-cyclohexyl-7a-((E)-3-oxobut-1-en-1-yl)-3a,4,5,7a-tetrahydrobenzofuran-2(3H)-one
CID 169408942
Fslduysyaidmba-uhfffaoysa-
CID 15806616
(1-Cyclohexylcyclopent-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21136894
(1-Cyclopentylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21136897
(1-Ethylcyclohexyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione
CID 88121055
(3S,3aS)-3-cyclopentyl-3-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1-one
CID 122546093
Tert-butyl tricyclo[5.2.1.02,6]deca-3,8-diene-8-carboxylate
CID 130358672
2-Cyclohexylpropan-2-yl 7-oxobicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 150394398
(1R,11S)-6-oxatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),4(8),12-triene-5,7-dione
CID 10512793
[(1R,3R,8S)-6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate
CID 10987732

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,5R,7'S,8'R)-spiro[oxolane-5,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-2,3'-dione?
The IUPAC name of (1'S,2'R,5R,7'S,8'R)-spiro[oxolane-5,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-2,3'-dione (CID 11160572) is (1'S,2'R,5R,7'S,8'R)-spiro[oxolane-5,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-2,3'-dione.
What is the SMILES notation for (1'S,2'R,5R,7'S,8'R)-spiro[oxolane-5,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-2,3'-dione?
The canonical SMILES for (1'S,2'R,5R,7'S,8'R)-spiro[oxolane-5,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-2,3'-dione is O=C1CC[C@]2(C=CC(=O)[C@H]3[C@@H]2[C@H]2C=C[C@@H]3C2)O1.
What is the InChIKey of (1'S,2'R,5R,7'S,8'R)-spiro[oxolane-5,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-2,3'-dione?
The InChIKey is CLXYVEQBFUPYGH-LKKYHPLOSA-N. The full InChI is InChI=1S/C14H14O3/c15-10-3-5-14(6-4-11(16)17-14)13-9-2-1-8(7-9)12(10)13/h1-3,5,8-9,12-13H,4,6-7H2/t8-,9+,12+,13+,14+/m1/s1.
What are the key properties of (1'S,2'R,5R,7'S,8'R)-spiro[oxolane-5,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-2,3'-dione?
(1'S,2'R,5R,7'S,8'R)-spiro[oxolane-5,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-2,3'-dione has a molecular weight of 230.26 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,5R,7'S,8'R)-spiro[oxolane-5,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-2,3'-dione is sourced from PubChem (CID 11160572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).