(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

C26H40O2 — CID 11728721

IUPAC(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
SMILESCC1=C(C/C=C(C)/C=C2\C(C(C)(C)C)=C(C)[C@H]3OCCO[C@@H]23)C(C)(C)CCC1
InChIInChI=1S/C26H40O2/c1-17(11-12-21-18(2)10-9-13-26(21,7)8)16-20-22(25(4,5)6)19(3)23-24(20)28-15-14-27-23/h11,16,23-24H,9-10,12-15H2,1-8H3/b17-11+,20-16+/t23-,24+/m1/s1
InChIKeyHKLQLUKDJUZDRO-QPIYYROYSA-N
MW384.60 g/mol
LogP6.94
Rot. Bonds3

About (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

(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 (PubChem CID 11728721) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11728721
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Name(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
SMILESCC1=C(C/C=C(C)/C=C2\C(C(C)(C)C)=C(C)[C@H]3OCCO[C@@H]23)C(C)(C)CCC1
InChIInChI=1S/C26H40O2/c1-17(11-12-21-18(2)10-9-13-26(21,7)8)16-20-22(25(4,5)6)19(3)23-24(20)28-15-14-27-23/h11,16,23-24H,9-10,12-15H2,1-8H3/b17-11+,20-16+/t23-,24+/m1/s1
InChIKeyHKLQLUKDJUZDRO-QPIYYROYSA-N
XLogP6.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C(C/C=C(C)/C=C2\C(C(C)(C)C)=C(C)[C@H]3OCCO[C@@H]23)C(C)(C)CCC1.
What is the InChIKey of (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?
The InChIKey is HKLQLUKDJUZDRO-QPIYYROYSA-N. The full InChI is InChI=1S/C26H40O2/c1-17(11-12-21-18(2)10-9-13-26(21,7)8)16-20-22(25(4,5)6)19(3)23-24(20)28-15-14-27-23/h11,16,23-24H,9-10,12-15H2,1-8H3/b17-11+,20-16+/t23-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 384.60 g/mol, XLogP of 6.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11728721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).