(1R,2R,3E,6S,8S)-3-[(2E)-2-(3,3-dimethylcyclohexylidene)ethylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undec-10-en-4-one

C18H22O4 — CID 10891987

IUPAC(1R,2R,3E,6S,8S)-3-[(2E)-2-(3,3-dimethylcyclohexylidene)ethylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undec-10-en-4-one
SMILESCC1(C)CCC/C(=C\C=C2\C(=O)O[C@@H]3O[C@@H]4OC=C[C@@H]4[C@H]23)C1
InChIInChI=1S/C18H22O4/c1-18(2)8-3-4-11(10-18)5-6-12-14-13-7-9-20-16(13)22-17(14)21-15(12)19/h5-7,9,13-14,16-17H,3-4,8,10H2,1-2H3/b11-5+,12-6+/t13-,14+,16+,17-/m1/s1
InChIKeyVIGIFJITJWCMEC-DUWBHKDGSA-N
MW302.37 g/mol
LogP3.45
Rot. Bonds1

About (1R,2R,3E,6S,8S)-3-[(2E)-2-(3,3-dimethylcyclohexylidene)ethylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undec-10-en-4-one

(1R,2R,3E,6S,8S)-3-[(2E)-2-(3,3-dimethylcyclohexylidene)ethylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undec-10-en-4-one (PubChem CID 10891987) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is (1R,2R,3E,6S,8S)-3-[(2E)-2-(3,3-dimethylcyclohexylidene)ethylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undec-10-en-4-one.

Molecular Properties

Compound Name(1R,2R,3E,6S,8S)-3-[(2E)-2-(3,3-dimethylcyclohexylidene)ethylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undec-10-en-4-one
PubChem CID10891987
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name(1R,2R,3E,6S,8S)-3-[(2E)-2-(3,3-dimethylcyclohexylidene)ethylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undec-10-en-4-one
SMILESCC1(C)CCC/C(=C\C=C2\C(=O)O[C@@H]3O[C@@H]4OC=C[C@@H]4[C@H]23)C1
InChIInChI=1S/C18H22O4/c1-18(2)8-3-4-11(10-18)5-6-12-14-13-7-9-20-16(13)22-17(14)21-15(12)19/h5-7,9,13-14,16-17H,3-4,8,10H2,1-2H3/b11-5+,12-6+/t13-,14+,16+,17-/m1/s1
InChIKeyVIGIFJITJWCMEC-DUWBHKDGSA-N
XLogP3.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,3E,6S,8S)-3-[(2E)-2-(3,3-dimethylcyclohexylidene)ethylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undec-10-en-4-one with MolForge

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Related Compounds

[(1R,2S,3S,4R,6R,8S,11Z)-4-acetyloxy-11-[(2E)-2-(3,3-dimethylcyclohexylidene)ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate
CID 11004324
[(1R,2S,3S,4R,6R,8S,11Z)-4-acetyloxy-11-[(2Z)-2-(3,3-dimethylcyclohexylidene)ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] butanoate
CID 163107715
(2E)-2-(3,3-dimethylcyclohexylidene)acetic acid
CID 6428755
[(1R,2S,3S,4R,6S,8S,11Z)-4-acetyloxy-11-[2-[(1R)-1-acetyloxy-3,3-dimethylcyclohexyl]ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate
CID 163190317
[(1R,2S,3S,4R,6R,8S,11Z)-4-acetyloxy-11-[2-(1-acetyloxy-3,3-dimethylcyclohexyl)ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate
CID 46882976
[4-acetyloxy-10-oxo-11-[(1,3,3-trimethylcyclohexyl)methylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] butanoate
CID 163114778
(2Z)-2-(3,3-dimethylcyclohexylidene)acetonitrile
CID 146675962
(4E)-4-(2-cyclohexylideneethylidene)spiro[5.5]undecane
CID 143238753
3,3-dimethylcycloheptan-1-one
CID 12702041
(3Z,3aR,4aS,8aR,9aR)-3-[(2-aminophenyl)methylidene]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 57330536
3-methyl-3-sulfanylcyclohexan-1-one
CID 86138947
2-(3,3-dimethylcyclohexylidene)acetaldehyde;(2Z)-2-(3,3-dimethylcyclohexylidene)ethanol;(E)-hex-2-en-1-ol;2-[(1R,2S)-1-methyl-2-prop-1-en-2-ylcyclobutyl]ethanol
CID 173267101

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3E,6S,8S)-3-[(2E)-2-(3,3-dimethylcyclohexylidene)ethylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undec-10-en-4-one?
The IUPAC name of (1R,2R,3E,6S,8S)-3-[(2E)-2-(3,3-dimethylcyclohexylidene)ethylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undec-10-en-4-one (CID 10891987) is (1R,2R,3E,6S,8S)-3-[(2E)-2-(3,3-dimethylcyclohexylidene)ethylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undec-10-en-4-one.
What is the SMILES notation for (1R,2R,3E,6S,8S)-3-[(2E)-2-(3,3-dimethylcyclohexylidene)ethylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undec-10-en-4-one?
The canonical SMILES for (1R,2R,3E,6S,8S)-3-[(2E)-2-(3,3-dimethylcyclohexylidene)ethylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undec-10-en-4-one is CC1(C)CCC/C(=C\C=C2\C(=O)O[C@@H]3O[C@@H]4OC=C[C@@H]4[C@H]23)C1.
What is the InChIKey of (1R,2R,3E,6S,8S)-3-[(2E)-2-(3,3-dimethylcyclohexylidene)ethylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undec-10-en-4-one?
The InChIKey is VIGIFJITJWCMEC-DUWBHKDGSA-N. The full InChI is InChI=1S/C18H22O4/c1-18(2)8-3-4-11(10-18)5-6-12-14-13-7-9-20-16(13)22-17(14)21-15(12)19/h5-7,9,13-14,16-17H,3-4,8,10H2,1-2H3/b11-5+,12-6+/t13-,14+,16+,17-/m1/s1.
What are the key properties of (1R,2R,3E,6S,8S)-3-[(2E)-2-(3,3-dimethylcyclohexylidene)ethylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undec-10-en-4-one?
(1R,2R,3E,6S,8S)-3-[(2E)-2-(3,3-dimethylcyclohexylidene)ethylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undec-10-en-4-one has a molecular weight of 302.37 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3E,6S,8S)-3-[(2E)-2-(3,3-dimethylcyclohexylidene)ethylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undec-10-en-4-one is sourced from PubChem (CID 10891987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).