(2S,3aR)-2-ethoxy-2,3,3a,4,5,6-hexahydro-1H-indene

C11H18O — CID 134970238

IUPAC(2S,3aR)-2-ethoxy-2,3,3a,4,5,6-hexahydro-1H-indene
SMILESCCO[C@@H]1CC2=CCCC[C@@H]2C1
InChIInChI=1S/C11H18O/c1-2-12-11-7-9-5-3-4-6-10(9)8-11/h5,10-11H,2-4,6-8H2,1H3/t10-,11-/m1/s1
InChIKeyYDZKFIPTCACQSU-GHMZBOCLSA-N
MW166.26 g/mol
LogP2.91
Rot. Bonds2

About (2S,3aR)-2-ethoxy-2,3,3a,4,5,6-hexahydro-1H-indene

(2S,3aR)-2-ethoxy-2,3,3a,4,5,6-hexahydro-1H-indene (PubChem CID 134970238) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (2S,3aR)-2-ethoxy-2,3,3a,4,5,6-hexahydro-1H-indene.

Molecular Properties

Compound Name(2S,3aR)-2-ethoxy-2,3,3a,4,5,6-hexahydro-1H-indene
PubChem CID134970238
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(2S,3aR)-2-ethoxy-2,3,3a,4,5,6-hexahydro-1H-indene
SMILESCCO[C@@H]1CC2=CCCC[C@@H]2C1
InChIInChI=1S/C11H18O/c1-2-12-11-7-9-5-3-4-6-10(9)8-11/h5,10-11H,2-4,6-8H2,1H3/t10-,11-/m1/s1
InChIKeyYDZKFIPTCACQSU-GHMZBOCLSA-N
XLogP2.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.91
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 (2S,3aR)-2-ethoxy-2,3,3a,4,5,6-hexahydro-1H-indene?
The IUPAC name of (2S,3aR)-2-ethoxy-2,3,3a,4,5,6-hexahydro-1H-indene (CID 134970238) is (2S,3aR)-2-ethoxy-2,3,3a,4,5,6-hexahydro-1H-indene.
What is the SMILES notation for (2S,3aR)-2-ethoxy-2,3,3a,4,5,6-hexahydro-1H-indene?
The canonical SMILES for (2S,3aR)-2-ethoxy-2,3,3a,4,5,6-hexahydro-1H-indene is CCO[C@@H]1CC2=CCCC[C@@H]2C1.
What is the InChIKey of (2S,3aR)-2-ethoxy-2,3,3a,4,5,6-hexahydro-1H-indene?
The InChIKey is YDZKFIPTCACQSU-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H18O/c1-2-12-11-7-9-5-3-4-6-10(9)8-11/h5,10-11H,2-4,6-8H2,1H3/t10-,11-/m1/s1.
What are the key properties of (2S,3aR)-2-ethoxy-2,3,3a,4,5,6-hexahydro-1H-indene?
(2S,3aR)-2-ethoxy-2,3,3a,4,5,6-hexahydro-1H-indene has a molecular weight of 166.26 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR)-2-ethoxy-2,3,3a,4,5,6-hexahydro-1H-indene is sourced from PubChem (CID 134970238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).