2-[[(3aS,6aR)-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]oxy]oxane

C13H20O2 — CID 22852551

IUPAC2-[[(3aS,6aR)-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]oxy]oxane
SMILESC1=C[C@]2(OC3CCCCO3)CCC[C@@H]2C1
InChIInChI=1S/C13H20O2/c1-2-10-14-12(7-1)15-13-8-3-5-11(13)6-4-9-13/h3,8,11-12H,1-2,4-7,9-10H2/t11-,12?,13-/m0/s1
InChIKeyBTKWGVLGQOSTAR-RXTYADHFSA-N
MW208.30 g/mol
LogP3.03
Rot. Bonds2

About 2-[[(3aS,6aR)-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]oxy]oxane

2-[[(3aS,6aR)-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]oxy]oxane (PubChem CID 22852551) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-[[(3aS,6aR)-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]oxy]oxane.

Molecular Properties

Compound Name2-[[(3aS,6aR)-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]oxy]oxane
PubChem CID22852551
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2-[[(3aS,6aR)-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]oxy]oxane
SMILESC1=C[C@]2(OC3CCCCO3)CCC[C@@H]2C1
InChIInChI=1S/C13H20O2/c1-2-10-14-12(7-1)15-13-8-3-5-11(13)6-4-9-13/h3,8,11-12H,1-2,4-7,9-10H2/t11-,12?,13-/m0/s1
InChIKeyBTKWGVLGQOSTAR-RXTYADHFSA-N
XLogP3.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[(3aS,6aR)-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]oxy]oxane 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

2-[(E)-1-[(1S,2S)-2-ethylcyclopentyl]oct-1-en-3-yl]oxyoxane
CID 134849756
2-(2,3,6,6a-tetrahydro-1H-pentalen-3a-yloxy)oxane
CID 20079754
2-(1,2,3,3a,4,6a-Hexahydropentalen-2-yloxy)oxane
CID 20079756
2-(2,3,6,6a-tetrahydro-1H-pentalen-3a-yloxy)-2H-pyran
CID 68115950
2-[[(3aS,7aR)-1,2,3,6,7,7a-hexahydroinden-3a-yl]oxy]oxane
CID 145776500
2-(1,2,3,6,7,7a-Hexahydroinden-3a-yloxy)oxane
CID 145776507
2-{[1-(2-Ethylcyclopentyl)oct-1-EN-3-YL]oxy}oxane
CID 71401118

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,6aR)-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]oxy]oxane?
The IUPAC name of 2-[[(3aS,6aR)-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]oxy]oxane (CID 22852551) is 2-[[(3aS,6aR)-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]oxy]oxane.
What is the SMILES notation for 2-[[(3aS,6aR)-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]oxy]oxane?
The canonical SMILES for 2-[[(3aS,6aR)-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]oxy]oxane is C1=C[C@]2(OC3CCCCO3)CCC[C@@H]2C1.
What is the InChIKey of 2-[[(3aS,6aR)-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]oxy]oxane?
The InChIKey is BTKWGVLGQOSTAR-RXTYADHFSA-N. The full InChI is InChI=1S/C13H20O2/c1-2-10-14-12(7-1)15-13-8-3-5-11(13)6-4-9-13/h3,8,11-12H,1-2,4-7,9-10H2/t11-,12?,13-/m0/s1.
What are the key properties of 2-[[(3aS,6aR)-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]oxy]oxane?
2-[[(3aS,6aR)-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]oxy]oxane has a molecular weight of 208.30 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,6aR)-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]oxy]oxane is sourced from PubChem (CID 22852551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).