2-[[(3aS,4S)-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy]ethanol

C11H18O2 — CID 130763765

IUPAC2-[[(3aS,4S)-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy]ethanol
SMILESOCCO[C@H]1CCC=C2CCC[C@@H]21
InChIInChI=1S/C11H18O2/c12-7-8-13-11-6-2-4-9-3-1-5-10(9)11/h4,10-12H,1-3,5-8H2/t10-,11-/m0/s1
InChIKeyLGFKNZKZQIZLRW-QWRGUYRKSA-N
MW182.26 g/mol
LogP1.88
Rot. Bonds3

About 2-[[(3aS,4S)-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy]ethanol

2-[[(3aS,4S)-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy]ethanol (PubChem CID 130763765) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2-[[(3aS,4S)-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy]ethanol.

Molecular Properties

Compound Name2-[[(3aS,4S)-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy]ethanol
PubChem CID130763765
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2-[[(3aS,4S)-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy]ethanol
SMILESOCCO[C@H]1CCC=C2CCC[C@@H]21
InChIInChI=1S/C11H18O2/c12-7-8-13-11-6-2-4-9-3-1-5-10(9)11/h4,10-12H,1-3,5-8H2/t10-,11-/m0/s1
InChIKeyLGFKNZKZQIZLRW-QWRGUYRKSA-N
XLogP1.88
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[(3aS,4S)-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy]ethanol with MolForge

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Related Compounds

1,2,3,5,6,7,8,8a-octahydronaphthalen-1-ol
CID 78062967
(1S,8aR)-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-ol
CID 101144558
2-[(1S,2R)-2-(2-hydroxyethoxy)cyclopentyl]oxyethanol
CID 155269084
(1S,6aR)-1,2,4,5,6,6a-hexahydropentalen-1-ol
CID 131207368
(1E)-1-[2-[(1E)-cyclododecen-1-yl]cyclopentyl]cyclododecene
CID 141390482
1,2,3,3a,4,5-hexahydropentalene
CID 13058233
2-(2-methylcyclopropyl)oxyethanol
CID 130122746
2-[(3Z)-cyclooct-3-en-1-yl]oxyethanol
CID 169491130
(1S,6aS)-1,2,3,5,6,6a-hexahydropentalen-1-ol
CID 92842902
trans-(1S,2R)-2-(cyclohexen-1-yl)cyclobutan-1-ol
CID 12692992
2-(6-methylcyclohex-3-en-1-yl)oxyethanol
CID 145357109
[[(4S)-4-methyl-2,3,3a,4,5,6-hexahydro-1H-inden-5-yl]amino]methanol
CID 89074084

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,4S)-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy]ethanol?
The IUPAC name of 2-[[(3aS,4S)-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy]ethanol (CID 130763765) is 2-[[(3aS,4S)-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy]ethanol.
What is the SMILES notation for 2-[[(3aS,4S)-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy]ethanol?
The canonical SMILES for 2-[[(3aS,4S)-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy]ethanol is OCCO[C@H]1CCC=C2CCC[C@@H]21.
What is the InChIKey of 2-[[(3aS,4S)-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy]ethanol?
The InChIKey is LGFKNZKZQIZLRW-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H18O2/c12-7-8-13-11-6-2-4-9-3-1-5-10(9)11/h4,10-12H,1-3,5-8H2/t10-,11-/m0/s1.
What are the key properties of 2-[[(3aS,4S)-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy]ethanol?
2-[[(3aS,4S)-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy]ethanol has a molecular weight of 182.26 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,4S)-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl]oxy]ethanol is sourced from PubChem (CID 130763765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).