(4S,7S,11S)-11-methyl-10-phenyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione

C17H16O3 — CID 135068959

IUPAC(4S,7S,11S)-11-methyl-10-phenyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione
SMILESC[C@]12C3=C(c4ccccc4)C(=O)O[C@H]1CC[C@H]2CC3=O
InChIInChI=1S/C17H16O3/c1-17-11-7-8-13(17)20-16(19)14(15(17)12(18)9-11)10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3/t11-,13-,17+/m0/s1
InChIKeyAEWHXVQXSYONJJ-PLQHRBFRSA-N
MW268.31 g/mol
LogP2.75
Rot. Bonds1

About (4S,7S,11S)-11-methyl-10-phenyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione

(4S,7S,11S)-11-methyl-10-phenyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione (PubChem CID 135068959) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is (4S,7S,11S)-11-methyl-10-phenyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione.

Molecular Properties

Compound Name(4S,7S,11S)-11-methyl-10-phenyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione
PubChem CID135068959
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name(4S,7S,11S)-11-methyl-10-phenyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione
SMILESC[C@]12C3=C(c4ccccc4)C(=O)O[C@H]1CC[C@H]2CC3=O
InChIInChI=1S/C17H16O3/c1-17-11-7-8-13(17)20-16(19)14(15(17)12(18)9-11)10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3/t11-,13-,17+/m0/s1
InChIKeyAEWHXVQXSYONJJ-PLQHRBFRSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (E)-3-phenylprop-2-enoate
CID 14164890
[(1R,2R,4R)-4,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl] benzoate
CID 53990904
Isobornyl benzoate
CID 117336
[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] benzoate
CID 10445834
ethyl (1S,5S,8E)-8-benzylidene-9-oxo-1-phenylspiro[4.4]non-3-ene-4-carboxylate
CID 44511263
7a-Methyl-5-oxo-2,3,5,6,7,7a-hexahydro-1H-inden-1-yl benzoate
CID 13033878
[(1R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] benzoate
CID 10038770
(4S,6aR)-3,5,5-trimethyl-4-phenylmethoxy-1,4,6,6a-tetrahydropentalen-2-one
CID 10539992
(3aR,6R,6aR)-1,5,5-trimethyl-6-phenylmethoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one
CID 10730911
[(4R,7aS)-2-oxo-3-phenyl-1,4,5,6,7,7a-hexahydroinden-4-yl] acetate
CID 49817427
[(1R,3aS)-5-oxo-6-phenyl-2,3,3a,4-tetrahydro-1H-pentalen-1-yl] acetate
CID 49818602
[(1R,3aS)-5-oxo-6-(2-phenylethyl)-2,3,3a,4-tetrahydro-1H-pentalen-1-yl] acetate
CID 49818603

Frequently Asked Questions

What is the IUPAC name of (4S,7S,11S)-11-methyl-10-phenyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione?
The IUPAC name of (4S,7S,11S)-11-methyl-10-phenyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione (CID 135068959) is (4S,7S,11S)-11-methyl-10-phenyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione.
What is the SMILES notation for (4S,7S,11S)-11-methyl-10-phenyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione?
The canonical SMILES for (4S,7S,11S)-11-methyl-10-phenyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione is C[C@]12C3=C(c4ccccc4)C(=O)O[C@H]1CC[C@H]2CC3=O.
What is the InChIKey of (4S,7S,11S)-11-methyl-10-phenyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione?
The InChIKey is AEWHXVQXSYONJJ-PLQHRBFRSA-N. The full InChI is InChI=1S/C17H16O3/c1-17-11-7-8-13(17)20-16(19)14(15(17)12(18)9-11)10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3/t11-,13-,17+/m0/s1.
What are the key properties of (4S,7S,11S)-11-methyl-10-phenyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione?
(4S,7S,11S)-11-methyl-10-phenyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione has a molecular weight of 268.31 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,11S)-11-methyl-10-phenyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione is sourced from PubChem (CID 135068959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).