(1S,2S,8S)-5,8-dimethyl-1-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one

C15H20O2 — CID 53253488

IUPAC(1S,2S,8S)-5,8-dimethyl-1-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one
SMILESCC1=C2C[C@@]3(C)C=C[C@](C(C)C)(O3)[C@H]2CC1=O
InChIInChI=1S/C15H20O2/c1-9(2)15-6-5-14(4,17-15)8-11-10(3)13(16)7-12(11)15/h5-6,9,12H,7-8H2,1-4H3/t12-,14+,15+/m0/s1
InChIKeyZUHVZCNVRZFFSG-NWANDNLSSA-N
MW232.32 g/mol
LogP3.04
Rot. Bonds1

About (1S,2S,8S)-5,8-dimethyl-1-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one

(1S,2S,8S)-5,8-dimethyl-1-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one (PubChem CID 53253488) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (1S,2S,8S)-5,8-dimethyl-1-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one.

Molecular Properties

Compound Name(1S,2S,8S)-5,8-dimethyl-1-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one
PubChem CID53253488
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(1S,2S,8S)-5,8-dimethyl-1-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one
SMILESCC1=C2C[C@@]3(C)C=C[C@](C(C)C)(O3)[C@H]2CC1=O
InChIInChI=1S/C15H20O2/c1-9(2)15-6-5-14(4,17-15)8-11-10(3)13(16)7-12(11)15/h5-6,9,12H,7-8H2,1-4H3/t12-,14+,15+/m0/s1
InChIKeyZUHVZCNVRZFFSG-NWANDNLSSA-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

(1R,2S,5S,6R)-2,5-dimethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one
CID 76315446
(1R,5S)-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 46919258
(1S,2R,5R)-1-methyl-2-(2-oxobutyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 53253485
(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,8R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-7-one
CID 135041803
(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
(1R,5R)-4-but-3-enyl-5-methyl-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 138983188
(1S,5S)-5-methyl-2-(2-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 139255194
(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,2S,5S)-1-methyl-2-(2-oxobutyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 139256630
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,8S)-5,8-dimethyl-1-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one?
The IUPAC name of (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) is (1S,2S,8S)-5,8-dimethyl-1-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one.
What is the SMILES notation for (1S,2S,8S)-5,8-dimethyl-1-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one?
The canonical SMILES for (1S,2S,8S)-5,8-dimethyl-1-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one is CC1=C2C[C@@]3(C)C=C[C@](C(C)C)(O3)[C@H]2CC1=O.
What is the InChIKey of (1S,2S,8S)-5,8-dimethyl-1-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one?
The InChIKey is ZUHVZCNVRZFFSG-NWANDNLSSA-N. The full InChI is InChI=1S/C15H20O2/c1-9(2)15-6-5-14(4,17-15)8-11-10(3)13(16)7-12(11)15/h5-6,9,12H,7-8H2,1-4H3/t12-,14+,15+/m0/s1.
What are the key properties of (1S,2S,8S)-5,8-dimethyl-1-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one?
(1S,2S,8S)-5,8-dimethyl-1-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-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,8S)-5,8-dimethyl-1-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one is sourced from PubChem (CID 53253488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).