[(4R,7R,9S,11S)-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate

C13H16O4 — CID 11253340

IUPAC[(4R,7R,9S,11S)-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate
SMILESCC(=O)O[C@]12C3=C[C@@H](C)C[C@H]1CC[C@H]2OC3=O
InChIInChI=1S/C13H16O4/c1-7-5-9-3-4-11-13(9,17-8(2)14)10(6-7)12(15)16-11/h6-7,9,11H,3-5H2,1-2H3/t7-,9+,11+,13-/m0/s1
InChIKeyHPNQYZLHJWQCOQ-WQHKMRLXSA-N
MW236.27 g/mol
LogP1.59
Rot. Bonds1

About [(4R,7R,9S,11S)-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate

[(4R,7R,9S,11S)-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate (PubChem CID 11253340) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is [(4R,7R,9S,11S)-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate.

Molecular Properties

Compound Name[(4R,7R,9S,11S)-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate
PubChem CID11253340
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name[(4R,7R,9S,11S)-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate
SMILESCC(=O)O[C@]12C3=C[C@@H](C)C[C@H]1CC[C@H]2OC3=O
InChIInChI=1S/C13H16O4/c1-7-5-9-3-4-11-13(9,17-8(2)14)10(6-7)12(15)16-11/h6-7,9,11H,3-5H2,1-2H3/t7-,9+,11+,13-/m0/s1
InChIKeyHPNQYZLHJWQCOQ-WQHKMRLXSA-N
XLogP1.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4R,7R,9S,11S)-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate?
The IUPAC name of [(4R,7R,9S,11S)-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate (CID 11253340) is [(4R,7R,9S,11S)-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate.
What is the SMILES notation for [(4R,7R,9S,11S)-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate?
The canonical SMILES for [(4R,7R,9S,11S)-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate is CC(=O)O[C@]12C3=C[C@@H](C)C[C@H]1CC[C@H]2OC3=O.
What is the InChIKey of [(4R,7R,9S,11S)-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate?
The InChIKey is HPNQYZLHJWQCOQ-WQHKMRLXSA-N. The full InChI is InChI=1S/C13H16O4/c1-7-5-9-3-4-11-13(9,17-8(2)14)10(6-7)12(15)16-11/h6-7,9,11H,3-5H2,1-2H3/t7-,9+,11+,13-/m0/s1.
What are the key properties of [(4R,7R,9S,11S)-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate?
[(4R,7R,9S,11S)-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate has a molecular weight of 236.27 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,7R,9S,11S)-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate is sourced from PubChem (CID 11253340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).