(1S,2S,8R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-7-one

C15H20O2 — CID 135041862

IUPAC(1S,2S,8R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-7-one
SMILESCC1=C2C(=O)[C@@]3(C(C)C)C=C[C@](C)(O3)[C@H]2CC1
InChIInChI=1S/C15H20O2/c1-9(2)15-8-7-14(4,17-15)11-6-5-10(3)12(11)13(15)16/h7-9,11H,5-6H2,1-4H3/t11-,14-,15-/m0/s1
InChIKeyYMNWUBKYGGPYIY-CQDKDKBSSA-N
MW232.32 g/mol
LogP3.04
Rot. Bonds1

About (1S,2S,8R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-7-one

(1S,2S,8R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-7-one (PubChem CID 135041862) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (1S,2S,8R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-7-one.

Molecular Properties

Compound Name(1S,2S,8R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-7-one
PubChem CID135041862
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(1S,2S,8R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-7-one
SMILESCC1=C2C(=O)[C@@]3(C(C)C)C=C[C@](C)(O3)[C@H]2CC1
InChIInChI=1S/C15H20O2/c1-9(2)15-8-7-14(4,17-15)11-6-5-10(3)12(11)13(15)16/h7-9,11H,5-6H2,1-4H3/t11-,14-,15-/m0/s1
InChIKeyYMNWUBKYGGPYIY-CQDKDKBSSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2,6,6-trimethyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]pyran-3-one
CID 21778693
(1S,2S,8R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one
CID 53253487
(1S,2S,8S)-5,8-dimethyl-1-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one
CID 53253488
(1S,8R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-7-one
CID 135041803
(1R,5R)-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 138983058
(1R,5R)-4-but-3-enyl-5-methyl-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 138983188
(1R,5R)-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 138983189
(1R,2R,8S)-1-methyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-7-one
CID 139256626
(1R,2R,5R,6R,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-9-en-7-one
CID 139256627
(1R,2R,8S)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one
CID 139256631
2,6,6-Trimethyl-2-(4-methylcyclohex-3-en-1-yl)pyran-3-one
CID 73838159
Spiro[1,4,7,7a-tetrahydrocyclopenta[c]pyran-3,3'-cyclohexene]-6-one
CID 101873379

Frequently Asked Questions

What is the IUPAC name of (1S,2S,8R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-7-one?
The IUPAC name of (1S,2S,8R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-7-one (CID 135041862) is (1S,2S,8R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-7-one.
What is the SMILES notation for (1S,2S,8R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-7-one?
The canonical SMILES for (1S,2S,8R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-7-one is CC1=C2C(=O)[C@@]3(C(C)C)C=C[C@](C)(O3)[C@H]2CC1.
What is the InChIKey of (1S,2S,8R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-7-one?
The InChIKey is YMNWUBKYGGPYIY-CQDKDKBSSA-N. The full InChI is InChI=1S/C15H20O2/c1-9(2)15-8-7-14(4,17-15)11-6-5-10(3)12(11)13(15)16/h7-9,11H,5-6H2,1-4H3/t11-,14-,15-/m0/s1.
What are the key properties of (1S,2S,8R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-7-one?
(1S,2S,8R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-7-one has a molecular weight of 232.32 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-7-one is sourced from PubChem (CID 135041862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).