(1R,4aS)-1-(ethoxymethoxy)-1,2,3,4,4a,5,6,7-octahydronaphthalene

C13H22O2 — CID 11447153

IUPAC(1R,4aS)-1-(ethoxymethoxy)-1,2,3,4,4a,5,6,7-octahydronaphthalene
SMILESCCOCO[C@@H]1CCC[C@@H]2CCCC=C21
InChIInChI=1S/C13H22O2/c1-2-14-10-15-13-9-5-7-11-6-3-4-8-12(11)13/h8,11,13H,2-7,9-10H2,1H3/t11-,13+/m0/s1
InChIKeyPYLCAGJRMZWQCC-WCQYABFASA-N
MW210.32 g/mol
LogP3.28
Rot. Bonds4

About (1R,4aS)-1-(ethoxymethoxy)-1,2,3,4,4a,5,6,7-octahydronaphthalene

(1R,4aS)-1-(ethoxymethoxy)-1,2,3,4,4a,5,6,7-octahydronaphthalene (PubChem CID 11447153) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (1R,4aS)-1-(ethoxymethoxy)-1,2,3,4,4a,5,6,7-octahydronaphthalene.

Molecular Properties

Compound Name(1R,4aS)-1-(ethoxymethoxy)-1,2,3,4,4a,5,6,7-octahydronaphthalene
PubChem CID11447153
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(1R,4aS)-1-(ethoxymethoxy)-1,2,3,4,4a,5,6,7-octahydronaphthalene
SMILESCCOCO[C@@H]1CCC[C@@H]2CCCC=C21
InChIInChI=1S/C13H22O2/c1-2-14-10-15-13-9-5-7-11-6-3-4-8-12(11)13/h8,11,13H,2-7,9-10H2,1H3/t11-,13+/m0/s1
InChIKeyPYLCAGJRMZWQCC-WCQYABFASA-N
XLogP3.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,4aS)-1-(ethoxymethoxy)-1,2,3,4,4a,5,6,7-octahydronaphthalene 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

(6S)-6-(ethoxymethoxy)-1-[(6S)-6-(ethoxymethoxy)cyclohexen-1-yl]cyclohexene
CID 10638715
(1S)-1-[(6R)-6-(ethoxymethoxy)cyclohexen-1-yl]-2,2-dimethylpropan-1-ol
CID 102244272
(1R)-1-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
CID 100929671
[2-(ethoxymethyl)cyclohex-2-en-1-yl] 2-methylprop-2-enoate
CID 174356629
(6R)-1-ethenyl-6-(methoxymethoxy)cyclohexene
CID 100956688
(6-ethoxycyclohexen-1-yl)benzene
CID 13170090
(1S)-2,3,3a,4,5,6-hexahydro-1H-inden-1-amine
CID 150690711
1-(1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl)-2-methylpropan-1-one
CID 67925640
6-(methoxymethoxy)-1-nitrocyclohexene
CID 542393
ethoxymethyl 2-(cyclopenten-1-yl)prop-2-enoate
CID 174744606
[2-(ethoxymethoxy)cyclopentyl]methanamine
CID 106938405
[4-cyclobutyl-3-(ethoxymethyl)phenyl]methanol
CID 138614405

Frequently Asked Questions

What is the IUPAC name of (1R,4aS)-1-(ethoxymethoxy)-1,2,3,4,4a,5,6,7-octahydronaphthalene?
The IUPAC name of (1R,4aS)-1-(ethoxymethoxy)-1,2,3,4,4a,5,6,7-octahydronaphthalene (CID 11447153) is (1R,4aS)-1-(ethoxymethoxy)-1,2,3,4,4a,5,6,7-octahydronaphthalene.
What is the SMILES notation for (1R,4aS)-1-(ethoxymethoxy)-1,2,3,4,4a,5,6,7-octahydronaphthalene?
The canonical SMILES for (1R,4aS)-1-(ethoxymethoxy)-1,2,3,4,4a,5,6,7-octahydronaphthalene is CCOCO[C@@H]1CCC[C@@H]2CCCC=C21.
What is the InChIKey of (1R,4aS)-1-(ethoxymethoxy)-1,2,3,4,4a,5,6,7-octahydronaphthalene?
The InChIKey is PYLCAGJRMZWQCC-WCQYABFASA-N. The full InChI is InChI=1S/C13H22O2/c1-2-14-10-15-13-9-5-7-11-6-3-4-8-12(11)13/h8,11,13H,2-7,9-10H2,1H3/t11-,13+/m0/s1.
What are the key properties of (1R,4aS)-1-(ethoxymethoxy)-1,2,3,4,4a,5,6,7-octahydronaphthalene?
(1R,4aS)-1-(ethoxymethoxy)-1,2,3,4,4a,5,6,7-octahydronaphthalene has a molecular weight of 210.32 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS)-1-(ethoxymethoxy)-1,2,3,4,4a,5,6,7-octahydronaphthalene is sourced from PubChem (CID 11447153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).