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

C14H22O2 — CID 101081669

IUPAC(4aR,5E,7aS)-6-tert-butyl-5-ethylidene-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine
SMILESC/C=C1\C(C(C)(C)C)=C(C)[C@@H]2OCCO[C@H]12
InChIInChI=1S/C14H22O2/c1-6-10-11(14(3,4)5)9(2)12-13(10)16-8-7-15-12/h6,12-13H,7-8H2,1-5H3/b10-6+/t12-,13+/m0/s1
InChIKeyXGQHFYZUTPPDKJ-SRUFYXDBSA-N
MW222.33 g/mol
LogP3.09
Rot. Bonds

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

(4aR,5E,7aS)-6-tert-butyl-5-ethylidene-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine (PubChem CID 101081669) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (4aR,5E,7aS)-6-tert-butyl-5-ethylidene-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine.

Molecular Properties

Compound Name(4aR,5E,7aS)-6-tert-butyl-5-ethylidene-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine
PubChem CID101081669
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(4aR,5E,7aS)-6-tert-butyl-5-ethylidene-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine
SMILESC/C=C1\C(C(C)(C)C)=C(C)[C@@H]2OCCO[C@H]12
InChIInChI=1S/C14H22O2/c1-6-10-11(14(3,4)5)9(2)12-13(10)16-8-7-15-12/h6,12-13H,7-8H2,1-5H3/b10-6+/t12-,13+/m0/s1
InChIKeyXGQHFYZUTPPDKJ-SRUFYXDBSA-N
XLogP3.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-tert-butyl-3,5-dimethylidene-7,7a-dihydro-6H-1-benzofuran
CID 122233548
(4aS,5Z,7aR)-5-[(E)-but-2-enylidene]-6-tert-butyl-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine
CID 101081666
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
6-Tert-butyl-2,3,4,5-tetrahydro-1-benzofuran
CID 117808887
1-Tert-butyl-6-methyl-1,3,4,5-tetrahydrocyclopenta[c]pyran
CID 130289998
3,3,5,7-tetramethyl-7,7a-dihydro-2H-1-benzofuran
CID 130349688
2-(4,5-Dimethylcyclopenta-1,3-dien-1-yl)-5-methyl-1,4-dioxane
CID 142218605
(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

Frequently Asked Questions

What is the IUPAC name of (4aR,5E,7aS)-6-tert-butyl-5-ethylidene-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine?
The IUPAC name of (4aR,5E,7aS)-6-tert-butyl-5-ethylidene-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine (CID 101081669) is (4aR,5E,7aS)-6-tert-butyl-5-ethylidene-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine.
What is the SMILES notation for (4aR,5E,7aS)-6-tert-butyl-5-ethylidene-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine?
The canonical SMILES for (4aR,5E,7aS)-6-tert-butyl-5-ethylidene-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine is C/C=C1\C(C(C)(C)C)=C(C)[C@@H]2OCCO[C@H]12.
What is the InChIKey of (4aR,5E,7aS)-6-tert-butyl-5-ethylidene-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine?
The InChIKey is XGQHFYZUTPPDKJ-SRUFYXDBSA-N. The full InChI is InChI=1S/C14H22O2/c1-6-10-11(14(3,4)5)9(2)12-13(10)16-8-7-15-12/h6,12-13H,7-8H2,1-5H3/b10-6+/t12-,13+/m0/s1.
What are the key properties of (4aR,5E,7aS)-6-tert-butyl-5-ethylidene-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine?
(4aR,5E,7aS)-6-tert-butyl-5-ethylidene-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine has a molecular weight of 222.33 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5E,7aS)-6-tert-butyl-5-ethylidene-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine is sourced from PubChem (CID 101081669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).