(1S,2R,6R,7S,8R,9R,11S)-9-(2-oxopropyl)-4-oxatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione

C15H16O4 — CID 98126498

IUPAC(1S,2R,6R,7S,8R,9R,11S)-9-(2-oxopropyl)-4-oxatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
SMILESCC(=O)C[C@H]1C[C@@H]2[C@@H]3C=C[C@H]([C@H]4C(=O)OC(=O)[C@H]34)[C@H]12
InChIInChI=1S/C15H16O4/c1-6(16)4-7-5-10-8-2-3-9(11(7)10)13-12(8)14(17)19-15(13)18/h2-3,7-13H,4-5H2,1H3/t7-,8-,9-,10+,11-,12+,13+/m0/s1
InChIKeyNSZMLCNSHZITQR-QMNVILFCSA-N
MW260.29 g/mol
LogP1.35
Rot. Bonds2

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

(1S,2R,6R,7S,8R,9R,11S)-9-(2-oxopropyl)-4-oxatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione (PubChem CID 98126498) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (1S,2R,6R,7S,8R,9R,11S)-9-(2-oxopropyl)-4-oxatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S,8R,9R,11S)-9-(2-oxopropyl)-4-oxatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
PubChem CID98126498
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(1S,2R,6R,7S,8R,9R,11S)-9-(2-oxopropyl)-4-oxatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
SMILESCC(=O)C[C@H]1C[C@@H]2[C@@H]3C=C[C@H]([C@H]4C(=O)OC(=O)[C@H]34)[C@H]12
InChIInChI=1S/C15H16O4/c1-6(16)4-7-5-10-8-2-3-9(11(7)10)13-12(8)14(17)19-15(13)18/h2-3,7-13H,4-5H2,1H3/t7-,8-,9-,10+,11-,12+,13+/m0/s1
InChIKeyNSZMLCNSHZITQR-QMNVILFCSA-N
XLogP1.35
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 ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,6S,7S,8R,10S)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124604678
(1R,2R,6S,7R,8S,10R)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99726446
(1R,2R,6S,7S)-10-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10487543
(1S,2R,3S,4S,5R,9S,10R,15R)-7-oxaheptacyclo[9.6.2.02,10.03,15.04,12.05,9.014,18]nonadec-16-ene-6,8-dione
CID 10265793
(1S,2R,6S,7S)-10-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98095262
9,10-dimethyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 90482216
3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-sulfonic acid
CID 13179441
2-[(2R,3R,4R,6S,7R,9S,10R,11S,14S,16S)-9-(carboxymethyl)-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl]acetic acid
CID 124780057
(1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone
CID 130369269
1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-one
CID 12061826
(1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 135037907
3a,4,4a,7a,8,8a-hexahydrocyclopenta[f][2]benzofuran-1,3,5,7-tetrone;4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone;methane;4-oxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;4-oxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5,9,11-tetrone;4-oxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 158839620

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S,8R,9R,11S)-9-(2-oxopropyl)-4-oxatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione?
The IUPAC name of (1S,2R,6R,7S,8R,9R,11S)-9-(2-oxopropyl)-4-oxatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione (CID 98126498) is (1S,2R,6R,7S,8R,9R,11S)-9-(2-oxopropyl)-4-oxatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7S,8R,9R,11S)-9-(2-oxopropyl)-4-oxatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione?
The canonical SMILES for (1S,2R,6R,7S,8R,9R,11S)-9-(2-oxopropyl)-4-oxatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione is CC(=O)C[C@H]1C[C@@H]2[C@@H]3C=C[C@H]([C@H]4C(=O)OC(=O)[C@H]34)[C@H]12.
What is the InChIKey of (1S,2R,6R,7S,8R,9R,11S)-9-(2-oxopropyl)-4-oxatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione?
The InChIKey is NSZMLCNSHZITQR-QMNVILFCSA-N. The full InChI is InChI=1S/C15H16O4/c1-6(16)4-7-5-10-8-2-3-9(11(7)10)13-12(8)14(17)19-15(13)18/h2-3,7-13H,4-5H2,1H3/t7-,8-,9-,10+,11-,12+,13+/m0/s1.
What are the key properties of (1S,2R,6R,7S,8R,9R,11S)-9-(2-oxopropyl)-4-oxatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione?
(1S,2R,6R,7S,8R,9R,11S)-9-(2-oxopropyl)-4-oxatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione has a molecular weight of 260.29 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S,8R,9R,11S)-9-(2-oxopropyl)-4-oxatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione is sourced from PubChem (CID 98126498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).