(1R,4E,5S)-4-ethylidene-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one

C12H18O2 — CID 45098758

IUPAC(1R,4E,5S)-4-ethylidene-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one
SMILESC/C=C1/C(=O)O[C@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C12H18O2/c1-5-8-9-6-7-12(4,11(9,2)3)14-10(8)13/h5,9H,6-7H2,1-4H3/b8-5+/t9-,12-/m1/s1
InChIKeyOLRUQJLTFXSSQO-GAVOXZQTSA-N
MW194.27 g/mol
LogP2.68
Rot. Bonds

About (1R,4E,5S)-4-ethylidene-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one

(1R,4E,5S)-4-ethylidene-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one (PubChem CID 45098758) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (1R,4E,5S)-4-ethylidene-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,4E,5S)-4-ethylidene-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one
PubChem CID45098758
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(1R,4E,5S)-4-ethylidene-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one
SMILESC/C=C1/C(=O)O[C@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C12H18O2/c1-5-8-9-6-7-12(4,11(9,2)3)14-10(8)13/h5,9H,6-7H2,1-4H3/b8-5+/t9-,12-/m1/s1
InChIKeyOLRUQJLTFXSSQO-GAVOXZQTSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,4E,5S)-4-ethylidene-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one with MolForge

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Related Compounds

Gajutsulactone A
CID 10263441
Caulolactone B
CID 71720006
Capillosanane Q
CID 73349164
(4aS,5S,7aS)-7a-methyl-3-propan-2-ylidene-5-prop-1-en-2-yl-4a,5,6,7-tetrahydro-4H-cyclopenta[b]pyran-2-one
CID 10354015
(4aR,5S,7aS)-7a-methyl-3-propan-2-ylidene-5-prop-1-en-2-yl-4a,5,6,7-tetrahydro-4H-cyclopenta[b]pyran-2-one
CID 163003671
(4aR,5R,7aS)-7a-methyl-3-propan-2-ylidene-5-prop-1-en-2-yl-4a,5,6,7-tetrahydro-4H-cyclopenta[b]pyran-2-one
CID 163003672
methyl (2E,4E)-5-[(1R,7S,8S,9S)-7-acetyloxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoate
CID 163034782
(4aR,12aS)-4a-Methyl-4,4a,5,6,7,8-hexahydro-2H-benzo[1,7]cyclohepta[1,2-b]pyran-2,10(3H)-dione
CID 66557279
Methyl pseudolarate A
CID 91885219
(2E)-2-[(1R,5S)-1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-ylidene]acetonitrile
CID 45096964
(2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoate
CID 131841506
ethyl (3aR,7aS)-3a-hydroxy-2,2-dimethyl-3,6,7,7a-tetrahydro-1H-indene-5-carboxylate
CID 135014774

Frequently Asked Questions

What is the IUPAC name of (1R,4E,5S)-4-ethylidene-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,4E,5S)-4-ethylidene-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one (CID 45098758) is (1R,4E,5S)-4-ethylidene-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,4E,5S)-4-ethylidene-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,4E,5S)-4-ethylidene-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one is C/C=C1/C(=O)O[C@]2(C)CC[C@H]1C2(C)C.
What is the InChIKey of (1R,4E,5S)-4-ethylidene-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one?
The InChIKey is OLRUQJLTFXSSQO-GAVOXZQTSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-8-9-6-7-12(4,11(9,2)3)14-10(8)13/h5,9H,6-7H2,1-4H3/b8-5+/t9-,12-/m1/s1.
What are the key properties of (1R,4E,5S)-4-ethylidene-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one?
(1R,4E,5S)-4-ethylidene-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one has a molecular weight of 194.27 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4E,5S)-4-ethylidene-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 45098758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).