9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]trideca-2,5-dien-4-one

C13H14O2 — CID 74109618

IUPAC9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]trideca-2,5-dien-4-one
SMILESCC12CC34C=CC(=O)C=C3C(CC1C4)O2
InChIInChI=1S/C13H14O2/c1-12-7-13-3-2-9(14)5-10(13)11(15-12)4-8(12)6-13/h2-3,5,8,11H,4,6-7H2,1H3
InChIKeyIEEDVWAKENBNKE-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.01
Rot. Bonds

About 9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]trideca-2,5-dien-4-one

9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]trideca-2,5-dien-4-one (PubChem CID 74109618) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]trideca-2,5-dien-4-one.

Molecular Properties

Compound Name9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]trideca-2,5-dien-4-one
PubChem CID74109618
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]trideca-2,5-dien-4-one
SMILESCC12CC34C=CC(=O)C=C3C(CC1C4)O2
InChIInChI=1S/C13H14O2/c1-12-7-13-3-2-9(14)5-10(13)11(15-12)4-8(12)6-13/h2-3,5,8,11H,4,6-7H2,1H3
InChIKeyIEEDVWAKENBNKE-UHFFFAOYSA-N
XLogP2.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,3S,5S,7S)-5-(hydroxymethyl)-3-methyl-2-oxatricyclo[3.3.1.03,7]nonan-9-one
CID 102287405
(1S,6R,7S,9S,10S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one
CID 46913874
4a,5,6,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 59942605
(1S,5S,6R,7S,9S,10R)-5,9-dimethyl-5-prop-2-enyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one
CID 12002656
(1S,6S,7S,9S,10S)-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-ene
CID 102415613
(4S,9S)-9,13-dimethyl-5,12-dioxapentacyclo[11.2.1.111,14.01,10.04,9]heptadec-2-en-6-one
CID 139249544
1-hydroperoxy-1,7a-dimethylspiro[4,4a,5,7-tetrahydro-3H-cyclopenta[c]pyran-6,4'-cyclohexa-2,5-diene]-1'-one
CID 75301181
(3aR,10aS)-2-(hydroxymethyl)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one
CID 66557315
(1S,9R,10S)-10-hydroxy-5,10-dimethyltricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one
CID 50922847
(3aS,5aS,8bS)-2,2-dimethyl-3a,4,5,5a,6,8b-hexahydroindeno[4,5-d][1,3]dioxol-7-one
CID 102507463
14-acetyl-14-hydroxy-2,8,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 20526891
(1S,3S,5S,6S,10R,12S,13S,15S,21S)-15-fluoro-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-diene-6-carboxylic acid
CID 169440519

Frequently Asked Questions

What is the IUPAC name of 9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]trideca-2,5-dien-4-one?
The IUPAC name of 9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]trideca-2,5-dien-4-one (CID 74109618) is 9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]trideca-2,5-dien-4-one.
What is the SMILES notation for 9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]trideca-2,5-dien-4-one?
The canonical SMILES for 9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]trideca-2,5-dien-4-one is CC12CC34C=CC(=O)C=C3C(CC1C4)O2.
What is the InChIKey of 9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]trideca-2,5-dien-4-one?
The InChIKey is IEEDVWAKENBNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-12-7-13-3-2-9(14)5-10(13)11(15-12)4-8(12)6-13/h2-3,5,8,11H,4,6-7H2,1H3.
What are the key properties of 9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]trideca-2,5-dien-4-one?
9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]trideca-2,5-dien-4-one has a molecular weight of 202.25 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]trideca-2,5-dien-4-one is sourced from PubChem (CID 74109618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).