(1R,2R,8S,10R)-4,14-dioxatricyclo[8.5.0.02,8]pentadeca-6,11-diene-3,15-dione

C13H14O4 — CID 45139735

IUPAC(1R,2R,8S,10R)-4,14-dioxatricyclo[8.5.0.02,8]pentadeca-6,11-diene-3,15-dione
SMILESO=C1OCC=C[C@@H]2C[C@@H]3C=CCOC(=O)[C@H]3[C@H]12
InChIInChI=1S/C13H14O4/c14-12-10-8(3-1-5-16-12)7-9-4-2-6-17-13(15)11(9)10/h1-4,8-11H,5-7H2/t8-,9+,10-,11-/m1/s1
InChIKeyJMMFKMUYUXSABE-LMLFDSFASA-N
MW234.25 g/mol
LogP1.08
Rot. Bonds

About (1R,2R,8S,10R)-4,14-dioxatricyclo[8.5.0.02,8]pentadeca-6,11-diene-3,15-dione

(1R,2R,8S,10R)-4,14-dioxatricyclo[8.5.0.02,8]pentadeca-6,11-diene-3,15-dione (PubChem CID 45139735) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (1R,2R,8S,10R)-4,14-dioxatricyclo[8.5.0.02,8]pentadeca-6,11-diene-3,15-dione.

Molecular Properties

Compound Name(1R,2R,8S,10R)-4,14-dioxatricyclo[8.5.0.02,8]pentadeca-6,11-diene-3,15-dione
PubChem CID45139735
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(1R,2R,8S,10R)-4,14-dioxatricyclo[8.5.0.02,8]pentadeca-6,11-diene-3,15-dione
SMILESO=C1OCC=C[C@@H]2C[C@@H]3C=CCOC(=O)[C@H]3[C@H]12
InChIInChI=1S/C13H14O4/c14-12-10-8(3-1-5-16-12)7-9-4-2-6-17-13(15)11(9)10/h1-4,8-11H,5-7H2/t8-,9+,10-,11-/m1/s1
InChIKeyJMMFKMUYUXSABE-LMLFDSFASA-N
XLogP1.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,8S,10R)-4,14-dioxatricyclo[8.5.0.02,8]pentadeca-6,11-diene-3,15-dione with MolForge

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Related Compounds

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CID 135037907
(2S,6R)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 12006893
(1S,7R)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11321038
ethane;methane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 159354457
4-oxatricyclo[6.2.1.02,7]undec-9-en-3-one
CID 22342326
(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione;ethane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 167583622
5-phenyl-2,5-dihydropyran-6-one
CID 57166672
(1S,2R,5R,6S,7R)-5-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 14134914
(1R,2S,4S,6R,8R,9R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione
CID 124712829

Frequently Asked Questions

What is the IUPAC name of (1R,2R,8S,10R)-4,14-dioxatricyclo[8.5.0.02,8]pentadeca-6,11-diene-3,15-dione?
The IUPAC name of (1R,2R,8S,10R)-4,14-dioxatricyclo[8.5.0.02,8]pentadeca-6,11-diene-3,15-dione (CID 45139735) is (1R,2R,8S,10R)-4,14-dioxatricyclo[8.5.0.02,8]pentadeca-6,11-diene-3,15-dione.
What is the SMILES notation for (1R,2R,8S,10R)-4,14-dioxatricyclo[8.5.0.02,8]pentadeca-6,11-diene-3,15-dione?
The canonical SMILES for (1R,2R,8S,10R)-4,14-dioxatricyclo[8.5.0.02,8]pentadeca-6,11-diene-3,15-dione is O=C1OCC=C[C@@H]2C[C@@H]3C=CCOC(=O)[C@H]3[C@H]12.
What is the InChIKey of (1R,2R,8S,10R)-4,14-dioxatricyclo[8.5.0.02,8]pentadeca-6,11-diene-3,15-dione?
The InChIKey is JMMFKMUYUXSABE-LMLFDSFASA-N. The full InChI is InChI=1S/C13H14O4/c14-12-10-8(3-1-5-16-12)7-9-4-2-6-17-13(15)11(9)10/h1-4,8-11H,5-7H2/t8-,9+,10-,11-/m1/s1.
What are the key properties of (1R,2R,8S,10R)-4,14-dioxatricyclo[8.5.0.02,8]pentadeca-6,11-diene-3,15-dione?
(1R,2R,8S,10R)-4,14-dioxatricyclo[8.5.0.02,8]pentadeca-6,11-diene-3,15-dione has a molecular weight of 234.25 g/mol, XLogP of 1.08, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,8S,10R)-4,14-dioxatricyclo[8.5.0.02,8]pentadeca-6,11-diene-3,15-dione is sourced from PubChem (CID 45139735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).