(1S,9R)-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one

C12H14O2 — CID 11469555

IUPAC(1S,9R)-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one
SMILESO=C1CCCC2=C1[C@@H]1C=C[C@@H](CC1)O2
InChIInChI=1S/C12H14O2/c13-10-2-1-3-11-12(10)8-4-6-9(14-11)7-5-8/h4,6,8-9H,1-3,5,7H2/t8-,9+/m1/s1
InChIKeyHDWNIGWERVKMFF-BDAKNGLRSA-N
MW190.24 g/mol
LogP2.36
Rot. Bonds

About (1S,9R)-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one

(1S,9R)-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one (PubChem CID 11469555) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is (1S,9R)-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one.

Molecular Properties

Compound Name(1S,9R)-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one
PubChem CID11469555
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name(1S,9R)-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one
SMILESO=C1CCCC2=C1[C@@H]1C=C[C@@H](CC1)O2
InChIInChI=1S/C12H14O2/c13-10-2-1-3-11-12(10)8-4-6-9(14-11)7-5-8/h4,6,8-9H,1-3,5,7H2/t8-,9+/m1/s1
InChIKeyHDWNIGWERVKMFF-BDAKNGLRSA-N
XLogP2.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,9R)-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one with MolForge

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Related Compounds

(4S)-4-methyl-4,6,7,8-tetrahydro-3H-chromene-2,5-dione
CID 125477096
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CID 10682779
(4bR,9bS)-4b,6,7,8,9b,10-hexahydroindeno[1,2-b][1]benzofuran-9-one
CID 15527247
(4S)-4-ethyl-2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 170742866
(5aS,10bR)-3,4,5a,10b-tetrahydro-2H-[1]benzothiolo[2,3-b][1]benzofuran-1-one
CID 10060386
2-methoxy-2,3,4,4a,6,7,8,9a-octahydropyrano[2,3-b][1]benzofuran-5-one
CID 10082347
(4aS,9aR)-5-oxo-1,4a,6,7,8,9a-hexahydropyrano[3,4-b][1]benzofuran-3-carbaldehyde
CID 102363066
9-[2-(trifluoromethyl)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 1034646
tricyclo[10.2.1.02,11]pentadeca-2(11),13-dien-3-one
CID 15372414
4-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-chromene-2,5-dione
CID 102340389
(1R,4R)-bicyclo[2.2.1]hept-2-en-7-one
CID 50919073
2-ethyl-4-propyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 170742908

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one?
The IUPAC name of (1S,9R)-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one (CID 11469555) is (1S,9R)-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one.
What is the SMILES notation for (1S,9R)-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one?
The canonical SMILES for (1S,9R)-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one is O=C1CCCC2=C1[C@@H]1C=C[C@@H](CC1)O2.
What is the InChIKey of (1S,9R)-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one?
The InChIKey is HDWNIGWERVKMFF-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H14O2/c13-10-2-1-3-11-12(10)8-4-6-9(14-11)7-5-8/h4,6,8-9H,1-3,5,7H2/t8-,9+/m1/s1.
What are the key properties of (1S,9R)-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one?
(1S,9R)-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one has a molecular weight of 190.24 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one is sourced from PubChem (CID 11469555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).