(1R,2R,5S,6S)-2,5-dimethyl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one

C12H16O2 — CID 139094737

IUPAC(1R,2R,5S,6S)-2,5-dimethyl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one
SMILESC[C@]12C=C[C@](C)(O1)[C@@H]1CCC[C@H]2C1=O
InChIInChI=1S/C12H16O2/c1-11-6-7-12(2,14-11)9-5-3-4-8(11)10(9)13/h6-9H,3-5H2,1-2H3/t8-,9+,11+,12-
InChIKeyBJRVTILLLQXGJZ-CDJYRKNRSA-N
MW192.26 g/mol
LogP2.09
Rot. Bonds

About (1R,2R,5S,6S)-2,5-dimethyl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one

(1R,2R,5S,6S)-2,5-dimethyl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one (PubChem CID 139094737) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (1R,2R,5S,6S)-2,5-dimethyl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one.

Molecular Properties

Compound Name(1R,2R,5S,6S)-2,5-dimethyl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one
PubChem CID139094737
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(1R,2R,5S,6S)-2,5-dimethyl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one
SMILESC[C@]12C=C[C@](C)(O1)[C@@H]1CCC[C@H]2C1=O
InChIInChI=1S/C12H16O2/c1-11-6-7-12(2,14-11)9-5-3-4-8(11)10(9)13/h6-9H,3-5H2,1-2H3/t8-,9+,11+,12-
InChIKeyBJRVTILLLQXGJZ-CDJYRKNRSA-N
XLogP2.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6S)-2,5-dimethyl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one?
The IUPAC name of (1R,2R,5S,6S)-2,5-dimethyl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one (CID 139094737) is (1R,2R,5S,6S)-2,5-dimethyl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one.
What is the SMILES notation for (1R,2R,5S,6S)-2,5-dimethyl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one?
The canonical SMILES for (1R,2R,5S,6S)-2,5-dimethyl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one is C[C@]12C=C[C@](C)(O1)[C@@H]1CCC[C@H]2C1=O.
What is the InChIKey of (1R,2R,5S,6S)-2,5-dimethyl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one?
The InChIKey is BJRVTILLLQXGJZ-CDJYRKNRSA-N. The full InChI is InChI=1S/C12H16O2/c1-11-6-7-12(2,14-11)9-5-3-4-8(11)10(9)13/h6-9H,3-5H2,1-2H3/t8-,9+,11+,12-.
What are the key properties of (1R,2R,5S,6S)-2,5-dimethyl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one?
(1R,2R,5S,6S)-2,5-dimethyl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one has a molecular weight of 192.26 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6S)-2,5-dimethyl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one is sourced from PubChem (CID 139094737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).