3-[2-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)ethylidene]-2,5-dimethoxyoxolane

C22H36O3 — CID 163026373

IUPAC3-[2-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)ethylidene]-2,5-dimethoxyoxolane
SMILESCOC1CC(=CCC2(C)C(C)CCC3(C)C(C)=CCCC32)C(OC)O1
InChIInChI=1S/C22H36O3/c1-15-8-7-9-18-21(15,3)12-10-16(2)22(18,4)13-11-17-14-19(23-5)25-20(17)24-6/h8,11,16,18-20H,7,9-10,12-14H2,1-6H3
InChIKeyBCNNXHSXFZXSIE-UHFFFAOYSA-N
MW348.53 g/mol
LogP5.47
Rot. Bonds4

About 3-[2-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)ethylidene]-2,5-dimethoxyoxolane

3-[2-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)ethylidene]-2,5-dimethoxyoxolane (PubChem CID 163026373) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is 3-[2-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)ethylidene]-2,5-dimethoxyoxolane.

Molecular Properties

Compound Name3-[2-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)ethylidene]-2,5-dimethoxyoxolane
PubChem CID163026373
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name3-[2-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)ethylidene]-2,5-dimethoxyoxolane
SMILESCOC1CC(=CCC2(C)C(C)CCC3(C)C(C)=CCCC32)C(OC)O1
InChIInChI=1S/C22H36O3/c1-15-8-7-9-18-21(15,3)12-10-16(2)22(18,4)13-11-17-14-19(23-5)25-20(17)24-6/h8,11,16,18-20H,7,9-10,12-14H2,1-6H3
InChIKeyBCNNXHSXFZXSIE-UHFFFAOYSA-N
XLogP5.47
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-[2-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)ethylidene]-2,5-dimethoxyoxolane?
The IUPAC name of 3-[2-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)ethylidene]-2,5-dimethoxyoxolane (CID 163026373) is 3-[2-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)ethylidene]-2,5-dimethoxyoxolane.
What is the SMILES notation for 3-[2-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)ethylidene]-2,5-dimethoxyoxolane?
The canonical SMILES for 3-[2-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)ethylidene]-2,5-dimethoxyoxolane is COC1CC(=CCC2(C)C(C)CCC3(C)C(C)=CCCC32)C(OC)O1.
What is the InChIKey of 3-[2-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)ethylidene]-2,5-dimethoxyoxolane?
The InChIKey is BCNNXHSXFZXSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-15-8-7-9-18-21(15,3)12-10-16(2)22(18,4)13-11-17-14-19(23-5)25-20(17)24-6/h8,11,16,18-20H,7,9-10,12-14H2,1-6H3.
What are the key properties of 3-[2-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)ethylidene]-2,5-dimethoxyoxolane?
3-[2-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)ethylidene]-2,5-dimethoxyoxolane has a molecular weight of 348.53 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)ethylidene]-2,5-dimethoxyoxolane is sourced from PubChem (CID 163026373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).