(1R,9S)-1-methyltricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraen-13-one

C14H14O — CID 10821813

IUPAC(1R,9S)-1-methyltricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraen-13-one
SMILESC[C@@]12C=CC[C@@H](Cc3ccccc31)C2=O
InChIInChI=1S/C14H14O/c1-14-8-4-6-11(13(14)15)9-10-5-2-3-7-12(10)14/h2-5,7-8,11H,6,9H2,1H3/t11-,14+/m0/s1
InChIKeyAIFWQTSHIVGYDC-SMDDNHRTSA-N
MW198.27 g/mol
LogP2.65
Rot. Bonds

About (1R,9S)-1-methyltricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraen-13-one

(1R,9S)-1-methyltricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraen-13-one (PubChem CID 10821813) has the molecular formula C14H14O and a molecular weight of 198.27 g/mol. Its IUPAC name is (1R,9S)-1-methyltricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraen-13-one.

Molecular Properties

Compound Name(1R,9S)-1-methyltricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraen-13-one
PubChem CID10821813
Molecular FormulaC14H14O
Molecular Weight198.27 g/mol
Exact Mass198.10
IUPAC Name(1R,9S)-1-methyltricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraen-13-one
SMILESC[C@@]12C=CC[C@@H](Cc3ccccc31)C2=O
InChIInChI=1S/C14H14O/c1-14-8-4-6-11(13(14)15)9-10-5-2-3-7-12(10)14/h2-5,7-8,11H,6,9H2,1H3/t11-,14+/m0/s1
InChIKeyAIFWQTSHIVGYDC-SMDDNHRTSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-1-methyltricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraen-13-one?
The IUPAC name of (1R,9S)-1-methyltricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraen-13-one (CID 10821813) is (1R,9S)-1-methyltricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraen-13-one.
What is the SMILES notation for (1R,9S)-1-methyltricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraen-13-one?
The canonical SMILES for (1R,9S)-1-methyltricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraen-13-one is C[C@@]12C=CC[C@@H](Cc3ccccc31)C2=O.
What is the InChIKey of (1R,9S)-1-methyltricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraen-13-one?
The InChIKey is AIFWQTSHIVGYDC-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H14O/c1-14-8-4-6-11(13(14)15)9-10-5-2-3-7-12(10)14/h2-5,7-8,11H,6,9H2,1H3/t11-,14+/m0/s1.
What are the key properties of (1R,9S)-1-methyltricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraen-13-one?
(1R,9S)-1-methyltricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraen-13-one has a molecular weight of 198.27 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-1-methyltricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraen-13-one is sourced from PubChem (CID 10821813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).