(1S,8R,12S)-6,7-diethyl-1,5-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one

C17H22O2 — CID 154716700

IUPAC(1S,8R,12S)-6,7-diethyl-1,5-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one
SMILESCCC1=C(CC)[C@@H]2C(=O)C=C[C@]3(C)OCC(=C1C)[C@H]23
InChIInChI=1S/C17H22O2/c1-5-11-10(3)13-9-19-17(4)8-7-14(18)15(16(13)17)12(11)6-2/h7-8,15-16H,5-6,9H2,1-4H3/t15-,16-,17+/m1/s1
InChIKeyBCKYQKQENZERNJ-ZACQAIPSSA-N
MW258.36 g/mol
LogP3.59
Rot. Bonds2

About (1S,8R,12S)-6,7-diethyl-1,5-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one

(1S,8R,12S)-6,7-diethyl-1,5-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one (PubChem CID 154716700) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is (1S,8R,12S)-6,7-diethyl-1,5-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one.

Molecular Properties

Compound Name(1S,8R,12S)-6,7-diethyl-1,5-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one
PubChem CID154716700
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name(1S,8R,12S)-6,7-diethyl-1,5-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one
SMILESCCC1=C(CC)[C@@H]2C(=O)C=C[C@]3(C)OCC(=C1C)[C@H]23
InChIInChI=1S/C17H22O2/c1-5-11-10(3)13-9-19-17(4)8-7-14(18)15(16(13)17)12(11)6-2/h7-8,15-16H,5-6,9H2,1-4H3/t15-,16-,17+/m1/s1
InChIKeyBCKYQKQENZERNJ-ZACQAIPSSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,4R,12R)-1-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one
CID 134949684
(1R,4R,12R)-1,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one
CID 134966242
(1S,4R,12R)-1-[2-tri(propan-2-yl)silyloxyethyl]-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one
CID 135026987
methyl 3-[(1S,4R,12R)-9-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-1-yl]propanoate
CID 135026988
(1S,4R,12R)-1,11,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one
CID 135027188
(1S,4R,12R)-1-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one
CID 135042658
(3E,3aR,7aR)-7a-methyl-3-[(E)-non-2-enylidene]-3a,4-dihydro-1-benzofuran-5-one
CID 138982312
(1S,8R,12S)-1,5,7-trimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one
CID 154716698
(1S,8S,12S)-6-cyclopropyl-1,5-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one
CID 154716699
(1R)-1,6-dimethyl-1,2,5a,9a-tetrahydronaphtho[1,2-g][1]benzofuran-10,11-dione
CID 70834930
(5S)-2,5,7-trimethyl-1-[(2-methylpropan-2-yl)oxymethyl]spiro[5H-indene-6,1'-cyclopropane]-4-one
CID 118440020
2,2,3-trimethyl-7,8-dihydro-3H-benzo[g][1]benzofuran-4,5-dione
CID 143788338

Frequently Asked Questions

What is the IUPAC name of (1S,8R,12S)-6,7-diethyl-1,5-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one?
The IUPAC name of (1S,8R,12S)-6,7-diethyl-1,5-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one (CID 154716700) is (1S,8R,12S)-6,7-diethyl-1,5-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one.
What is the SMILES notation for (1S,8R,12S)-6,7-diethyl-1,5-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one?
The canonical SMILES for (1S,8R,12S)-6,7-diethyl-1,5-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one is CCC1=C(CC)[C@@H]2C(=O)C=C[C@]3(C)OCC(=C1C)[C@H]23.
What is the InChIKey of (1S,8R,12S)-6,7-diethyl-1,5-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one?
The InChIKey is BCKYQKQENZERNJ-ZACQAIPSSA-N. The full InChI is InChI=1S/C17H22O2/c1-5-11-10(3)13-9-19-17(4)8-7-14(18)15(16(13)17)12(11)6-2/h7-8,15-16H,5-6,9H2,1-4H3/t15-,16-,17+/m1/s1.
What are the key properties of (1S,8R,12S)-6,7-diethyl-1,5-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one?
(1S,8R,12S)-6,7-diethyl-1,5-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one has a molecular weight of 258.36 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,12S)-6,7-diethyl-1,5-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one is sourced from PubChem (CID 154716700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).