(1S,3aS,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroindene

C15H26O — CID 24806373

IUPAC(1S,3aS,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroindene
SMILESCC[C@]12CCC=C[C@@H]1CC[C@@H]2OC(C)(C)C
InChIInChI=1S/C15H26O/c1-5-15-11-7-6-8-12(15)9-10-13(15)16-14(2,3)4/h6,8,12-13H,5,7,9-11H2,1-4H3/t12-,13+,15+/m1/s1
InChIKeyIBFXLTAZAPPNMP-IPYPFGDCSA-N
MW222.37 g/mol
LogP4.33
Rot. Bonds2

About (1S,3aS,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroindene

(1S,3aS,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroindene (PubChem CID 24806373) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is (1S,3aS,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroindene.

Molecular Properties

Compound Name(1S,3aS,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroindene
PubChem CID24806373
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name(1S,3aS,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroindene
SMILESCC[C@]12CCC=C[C@@H]1CC[C@@H]2OC(C)(C)C
InChIInChI=1S/C15H26O/c1-5-15-11-7-6-8-12(15)9-10-13(15)16-14(2,3)4/h6,8,12-13H,5,7,9-11H2,1-4H3/t12-,13+,15+/m1/s1
InChIKeyIBFXLTAZAPPNMP-IPYPFGDCSA-N
XLogP4.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1S,3aS,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroindene?
The IUPAC name of (1S,3aS,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroindene (CID 24806373) is (1S,3aS,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroindene.
What is the SMILES notation for (1S,3aS,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroindene?
The canonical SMILES for (1S,3aS,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroindene is CC[C@]12CCC=C[C@@H]1CC[C@@H]2OC(C)(C)C.
What is the InChIKey of (1S,3aS,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroindene?
The InChIKey is IBFXLTAZAPPNMP-IPYPFGDCSA-N. The full InChI is InChI=1S/C15H26O/c1-5-15-11-7-6-8-12(15)9-10-13(15)16-14(2,3)4/h6,8,12-13H,5,7,9-11H2,1-4H3/t12-,13+,15+/m1/s1.
What are the key properties of (1S,3aS,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroindene?
(1S,3aS,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroindene has a molecular weight of 222.37 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroindene is sourced from PubChem (CID 24806373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).