(1S,2S,4R,7E,11R)-4-methyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12,13-dione

C13H16O4 — CID 58766542

IUPAC(1S,2S,4R,7E,11R)-4-methyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12,13-dione
SMILESC[C@@]12CC/C=C/CC[C@H]3C(=O)C(=O)O[C@@H]3[C@@H]1O2
InChIInChI=1S/C13H16O4/c1-13-7-5-3-2-4-6-8-9(14)12(15)16-10(8)11(13)17-13/h2-3,8,10-11H,4-7H2,1H3/b3-2+/t8-,10-,11-,13+/m0/s1
InChIKeyPYFDYSPLPQJYTF-PWJXQNJSSA-N
MW236.27 g/mol
LogP1.38
Rot. Bonds

About (1S,2S,4R,7E,11R)-4-methyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12,13-dione

(1S,2S,4R,7E,11R)-4-methyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12,13-dione (PubChem CID 58766542) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (1S,2S,4R,7E,11R)-4-methyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12,13-dione.

Molecular Properties

Compound Name(1S,2S,4R,7E,11R)-4-methyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12,13-dione
PubChem CID58766542
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(1S,2S,4R,7E,11R)-4-methyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12,13-dione
SMILESC[C@@]12CC/C=C/CC[C@H]3C(=O)C(=O)O[C@@H]3[C@@H]1O2
InChIInChI=1S/C13H16O4/c1-13-7-5-3-2-4-6-8-9(14)12(15)16-10(8)11(13)17-13/h2-3,8,10-11H,4-7H2,1H3/b3-2+/t8-,10-,11-,13+/m0/s1
InChIKeyPYFDYSPLPQJYTF-PWJXQNJSSA-N
XLogP1.38
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,7E,11R)-4-methyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12,13-dione?
The IUPAC name of (1S,2S,4R,7E,11R)-4-methyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12,13-dione (CID 58766542) is (1S,2S,4R,7E,11R)-4-methyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12,13-dione.
What is the SMILES notation for (1S,2S,4R,7E,11R)-4-methyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12,13-dione?
The canonical SMILES for (1S,2S,4R,7E,11R)-4-methyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12,13-dione is C[C@@]12CC/C=C/CC[C@H]3C(=O)C(=O)O[C@@H]3[C@@H]1O2.
What is the InChIKey of (1S,2S,4R,7E,11R)-4-methyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12,13-dione?
The InChIKey is PYFDYSPLPQJYTF-PWJXQNJSSA-N. The full InChI is InChI=1S/C13H16O4/c1-13-7-5-3-2-4-6-8-9(14)12(15)16-10(8)11(13)17-13/h2-3,8,10-11H,4-7H2,1H3/b3-2+/t8-,10-,11-,13+/m0/s1.
What are the key properties of (1S,2S,4R,7E,11R)-4-methyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12,13-dione?
(1S,2S,4R,7E,11R)-4-methyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12,13-dione has a molecular weight of 236.27 g/mol, XLogP of 1.38, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,7E,11R)-4-methyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12,13-dione is sourced from PubChem (CID 58766542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).