(1R,3Z,7S,11R)-3,4,11-trimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione

C13H18O3 — CID 52952551

IUPAC(1R,3Z,7S,11R)-3,4,11-trimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione
SMILESC/C1=C(\C)C[C@H]2C(=O)O[C@@H](CC1)[C@@H](C)C2=O
InChIInChI=1S/C13H18O3/c1-7-4-5-11-9(3)12(14)10(6-8(7)2)13(15)16-11/h9-11H,4-6H2,1-3H3/b8-7-/t9-,10-,11+/m1/s1
InChIKeyGDSBCSZVVAYBHV-WUKCQNDDSA-N
MW222.28 g/mol
LogP2.25
Rot. Bonds

About (1R,3Z,7S,11R)-3,4,11-trimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione

(1R,3Z,7S,11R)-3,4,11-trimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione (PubChem CID 52952551) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1R,3Z,7S,11R)-3,4,11-trimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione.

Molecular Properties

Compound Name(1R,3Z,7S,11R)-3,4,11-trimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione
PubChem CID52952551
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1R,3Z,7S,11R)-3,4,11-trimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione
SMILESC/C1=C(\C)C[C@H]2C(=O)O[C@@H](CC1)[C@@H](C)C2=O
InChIInChI=1S/C13H18O3/c1-7-4-5-11-9(3)12(14)10(6-8(7)2)13(15)16-11/h9-11H,4-6H2,1-3H3/b8-7-/t9-,10-,11+/m1/s1
InChIKeyGDSBCSZVVAYBHV-WUKCQNDDSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.25
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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3Z,7S,11R)-3,4,11-trimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione?
The IUPAC name of (1R,3Z,7S,11R)-3,4,11-trimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione (CID 52952551) is (1R,3Z,7S,11R)-3,4,11-trimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione.
What is the SMILES notation for (1R,3Z,7S,11R)-3,4,11-trimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione?
The canonical SMILES for (1R,3Z,7S,11R)-3,4,11-trimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione is C/C1=C(\C)C[C@H]2C(=O)O[C@@H](CC1)[C@@H](C)C2=O.
What is the InChIKey of (1R,3Z,7S,11R)-3,4,11-trimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione?
The InChIKey is GDSBCSZVVAYBHV-WUKCQNDDSA-N. The full InChI is InChI=1S/C13H18O3/c1-7-4-5-11-9(3)12(14)10(6-8(7)2)13(15)16-11/h9-11H,4-6H2,1-3H3/b8-7-/t9-,10-,11+/m1/s1.
What are the key properties of (1R,3Z,7S,11R)-3,4,11-trimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione?
(1R,3Z,7S,11R)-3,4,11-trimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione has a molecular weight of 222.28 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3Z,7S,11R)-3,4,11-trimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione is sourced from PubChem (CID 52952551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).