(4aS,5Z,7aR)-5-[(E)-but-2-enylidene]-6-tert-butyl-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine

C16H24O2 — CID 101081666

IUPAC(4aS,5Z,7aR)-5-[(E)-but-2-enylidene]-6-tert-butyl-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine
SMILESC/C=C/C=C1/C(C(C)(C)C)=C(C)[C@H]2OCCO[C@@H]12
InChIInChI=1S/C16H24O2/c1-6-7-8-12-13(16(3,4)5)11(2)14-15(12)18-10-9-17-14/h6-8,14-15H,9-10H2,1-5H3/b7-6+,12-8-/t14-,15+/m1/s1
InChIKeyXRIXHRCTTOWNOP-ZFAVVUHFSA-N
MW248.37 g/mol
LogP3.65
Rot. Bonds1

About (4aS,5Z,7aR)-5-[(E)-but-2-enylidene]-6-tert-butyl-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine

(4aS,5Z,7aR)-5-[(E)-but-2-enylidene]-6-tert-butyl-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine (PubChem CID 101081666) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (4aS,5Z,7aR)-5-[(E)-but-2-enylidene]-6-tert-butyl-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine.

Molecular Properties

Compound Name(4aS,5Z,7aR)-5-[(E)-but-2-enylidene]-6-tert-butyl-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine
PubChem CID101081666
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(4aS,5Z,7aR)-5-[(E)-but-2-enylidene]-6-tert-butyl-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine
SMILESC/C=C/C=C1/C(C(C)(C)C)=C(C)[C@H]2OCCO[C@@H]12
InChIInChI=1S/C16H24O2/c1-6-7-8-12-13(16(3,4)5)11(2)14-15(12)18-10-9-17-14/h6-8,14-15H,9-10H2,1-5H3/b7-6+,12-8-/t14-,15+/m1/s1
InChIKeyXRIXHRCTTOWNOP-ZFAVVUHFSA-N
XLogP3.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aS,5Z,7aR)-5-[(E)-but-2-enylidene]-6-tert-butyl-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine with MolForge

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Related Compounds

(1S,8R)-11-cyclopenta-2,4-dien-1-ylidene-7,7-dimethyl-12-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene
CID 134974195
(4aR,5E,7aS)-6-tert-butyl-5-ethylidene-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine
CID 101081669
2-[(E,4Z)-4-[(4S,5S)-2-tert-butyl-4,5-dimethoxy-3-methylcyclopent-2-en-1-ylidene]-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene
CID 101081673
(4aS,5E,7aR)-5-[(E)-but-2-enylidene]-6-tert-butyl-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine
CID 102331249
2-(3,3-Dimethylcyclohexen-1-yl)-3-prop-2-enyl-1,4-dioxane
CID 70606559
5-[2-(1,4-Dioxan-2-yl)-5,5-dimethylcyclopenten-1-yl]-3-methylpenta-2,4-dienal
CID 163794400
(1S,3Z)-6-[(2S)-3,3-dimethyloxan-2-yl]-7-methylidenecyclonona-3,5-dien-1-ol
CID 173583979
(4aS,5Z,7aR)-6-tert-butyl-7-methyl-5-[(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine
CID 11036418
(4aS,5E,7aR)-6-tert-butyl-7-methyl-5-[(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine
CID 11728721
2,2,3,3,4,4-hexamethyl-7aH-cyclopenta[b]pyran
CID 20642350
1-[(1R)-1-(2-methoxyethoxy)-2,2-dimethylpropyl]cyclopentene
CID 101068105
(4aR,5E,7aS)-6-tert-butyl-7-methyl-5-[(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine
CID 101081667

Frequently Asked Questions

What is the IUPAC name of (4aS,5Z,7aR)-5-[(E)-but-2-enylidene]-6-tert-butyl-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine?
The IUPAC name of (4aS,5Z,7aR)-5-[(E)-but-2-enylidene]-6-tert-butyl-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine (CID 101081666) is (4aS,5Z,7aR)-5-[(E)-but-2-enylidene]-6-tert-butyl-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine.
What is the SMILES notation for (4aS,5Z,7aR)-5-[(E)-but-2-enylidene]-6-tert-butyl-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine?
The canonical SMILES for (4aS,5Z,7aR)-5-[(E)-but-2-enylidene]-6-tert-butyl-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine is C/C=C/C=C1/C(C(C)(C)C)=C(C)[C@H]2OCCO[C@@H]12.
What is the InChIKey of (4aS,5Z,7aR)-5-[(E)-but-2-enylidene]-6-tert-butyl-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine?
The InChIKey is XRIXHRCTTOWNOP-ZFAVVUHFSA-N. The full InChI is InChI=1S/C16H24O2/c1-6-7-8-12-13(16(3,4)5)11(2)14-15(12)18-10-9-17-14/h6-8,14-15H,9-10H2,1-5H3/b7-6+,12-8-/t14-,15+/m1/s1.
What are the key properties of (4aS,5Z,7aR)-5-[(E)-but-2-enylidene]-6-tert-butyl-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine?
(4aS,5Z,7aR)-5-[(E)-but-2-enylidene]-6-tert-butyl-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine has a molecular weight of 248.37 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5Z,7aR)-5-[(E)-but-2-enylidene]-6-tert-butyl-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine is sourced from PubChem (CID 101081666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).