(1R,2R,6R,7S,8R,11S)-9-methyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione

C13H12O3 — CID 124920369

IUPAC(1R,2R,6R,7S,8R,11S)-9-methyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
SMILESCC1=C[C@@H]2[C@H]3C=C[C@@H]([C@H]12)[C@H]1C(=O)OC(=O)[C@H]31
InChIInChI=1S/C13H12O3/c1-5-4-8-6-2-3-7(9(5)8)11-10(6)12(14)16-13(11)15/h2-4,6-11H,1H3/t6-,7+,8-,9+,10-,11-/m1/s1
InChIKeySHNKPHYZJIVILY-UATFONFRSA-N
MW216.24 g/mol
LogP1.31
Rot. Bonds

About (1R,2R,6R,7S,8R,11S)-9-methyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione

(1R,2R,6R,7S,8R,11S)-9-methyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione (PubChem CID 124920369) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is (1R,2R,6R,7S,8R,11S)-9-methyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7S,8R,11S)-9-methyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
PubChem CID124920369
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name(1R,2R,6R,7S,8R,11S)-9-methyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
SMILESCC1=C[C@@H]2[C@H]3C=C[C@@H]([C@H]12)[C@H]1C(=O)OC(=O)[C@H]31
InChIInChI=1S/C13H12O3/c1-5-4-8-6-2-3-7(9(5)8)11-10(6)12(14)16-13(11)15/h2-4,6-11H,1H3/t6-,7+,8-,9+,10-,11-/m1/s1
InChIKeySHNKPHYZJIVILY-UATFONFRSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,6R,7S,8R,11S)-9-methyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7S,8R,11S)-9-methyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The IUPAC name of (1R,2R,6R,7S,8R,11S)-9-methyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione (CID 124920369) is (1R,2R,6R,7S,8R,11S)-9-methyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7S,8R,11S)-9-methyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The canonical SMILES for (1R,2R,6R,7S,8R,11S)-9-methyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione is CC1=C[C@@H]2[C@H]3C=C[C@@H]([C@H]12)[C@H]1C(=O)OC(=O)[C@H]31.
What is the InChIKey of (1R,2R,6R,7S,8R,11S)-9-methyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The InChIKey is SHNKPHYZJIVILY-UATFONFRSA-N. The full InChI is InChI=1S/C13H12O3/c1-5-4-8-6-2-3-7(9(5)8)11-10(6)12(14)16-13(11)15/h2-4,6-11H,1H3/t6-,7+,8-,9+,10-,11-/m1/s1.
What are the key properties of (1R,2R,6R,7S,8R,11S)-9-methyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
(1R,2R,6R,7S,8R,11S)-9-methyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione has a molecular weight of 216.24 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7S,8R,11S)-9-methyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione is sourced from PubChem (CID 124920369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).