12-oxapentacyclo[7.5.1.13,7.02,8.010,14]hexadec-2(8)-ene-11,13-dione

C15H16O3 — CID 117070396

IUPAC12-oxapentacyclo[7.5.1.13,7.02,8.010,14]hexadec-2(8)-ene-11,13-dione
SMILESO=C1OC(=O)C2C3CC(C4=C3C3CCCC4C3)C12
InChIInChI=1S/C15H16O3/c16-14-12-8-5-9(13(12)15(17)18-14)11-7-3-1-2-6(4-7)10(8)11/h6-9,12-13H,1-5H2
InChIKeyBFPGCZVTXJKJCL-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.07
Rot. Bonds

About 12-oxapentacyclo[7.5.1.13,7.02,8.010,14]hexadec-2(8)-ene-11,13-dione

12-oxapentacyclo[7.5.1.13,7.02,8.010,14]hexadec-2(8)-ene-11,13-dione (PubChem CID 117070396) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is 12-oxapentacyclo[7.5.1.13,7.02,8.010,14]hexadec-2(8)-ene-11,13-dione.

Molecular Properties

Compound Name12-oxapentacyclo[7.5.1.13,7.02,8.010,14]hexadec-2(8)-ene-11,13-dione
PubChem CID117070396
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name12-oxapentacyclo[7.5.1.13,7.02,8.010,14]hexadec-2(8)-ene-11,13-dione
SMILESO=C1OC(=O)C2C3CC(C4=C3C3CCCC4C3)C12
InChIInChI=1S/C15H16O3/c16-14-12-8-5-9(13(12)15(17)18-14)11-7-3-1-2-6(4-7)10(8)11/h6-9,12-13H,1-5H2
InChIKeyBFPGCZVTXJKJCL-UHFFFAOYSA-N
XLogP2.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
CID 12651755
(1R,3R,6R,8R,9R,13R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
CID 98557799
(1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
CID 98051691
(1R,3R,6R,8R,9S,13R)-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-2(7),4-diene-10,12-dione
CID 124923051
(1R,2R,6S,7S)-8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 177445418
(1R,3R,8S,10R,11S,15R)-13-oxahexacyclo[8.5.1.13,6.02,9.04,8.011,15]heptadec-2(9)-ene-12,14-dione
CID 125034505
4-oxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone
CID 118582282
(1S,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048036
5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 157351568
(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048070
(1S,5S)-3-oxabicyclo[3.2.1]octane-2,4-dione
CID 98047957
(1R,2S,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodecane-3,5-dione
CID 87492074

Frequently Asked Questions

What is the IUPAC name of 12-oxapentacyclo[7.5.1.13,7.02,8.010,14]hexadec-2(8)-ene-11,13-dione?
The IUPAC name of 12-oxapentacyclo[7.5.1.13,7.02,8.010,14]hexadec-2(8)-ene-11,13-dione (CID 117070396) is 12-oxapentacyclo[7.5.1.13,7.02,8.010,14]hexadec-2(8)-ene-11,13-dione.
What is the SMILES notation for 12-oxapentacyclo[7.5.1.13,7.02,8.010,14]hexadec-2(8)-ene-11,13-dione?
The canonical SMILES for 12-oxapentacyclo[7.5.1.13,7.02,8.010,14]hexadec-2(8)-ene-11,13-dione is O=C1OC(=O)C2C3CC(C4=C3C3CCCC4C3)C12.
What is the InChIKey of 12-oxapentacyclo[7.5.1.13,7.02,8.010,14]hexadec-2(8)-ene-11,13-dione?
The InChIKey is BFPGCZVTXJKJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c16-14-12-8-5-9(13(12)15(17)18-14)11-7-3-1-2-6(4-7)10(8)11/h6-9,12-13H,1-5H2.
What are the key properties of 12-oxapentacyclo[7.5.1.13,7.02,8.010,14]hexadec-2(8)-ene-11,13-dione?
12-oxapentacyclo[7.5.1.13,7.02,8.010,14]hexadec-2(8)-ene-11,13-dione has a molecular weight of 244.29 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxapentacyclo[7.5.1.13,7.02,8.010,14]hexadec-2(8)-ene-11,13-dione is sourced from PubChem (CID 117070396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).