[(3aR,5S,6R,7S,7aS)-6-hydroxy-7-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl]-dimethylazanium

C11H22NO2+ — CID 11911037

IUPAC[(3aR,5S,6R,7S,7aS)-6-hydroxy-7-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl]-dimethylazanium
SMILESC[C@@H]1[C@@H](O)[C@@H]([NH+](C)C)C[C@H]2COC[C@@H]21
InChIInChI=1S/C11H21NO2/c1-7-9-6-14-5-8(9)4-10(11(7)13)12(2)3/h7-11,13H,4-6H2,1-3H3/p+1/t7-,8-,9+,10-,11+/m0/s1
InChIKeyGIVAORVDGOGQSN-QUARPLMYSA-O
MW200.30 g/mol
LogP-0.84
Rot. Bonds1

About [(3aR,5S,6R,7S,7aS)-6-hydroxy-7-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl]-dimethylazanium

[(3aR,5S,6R,7S,7aS)-6-hydroxy-7-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl]-dimethylazanium (PubChem CID 11911037) has the molecular formula C11H22NO2+ and a molecular weight of 200.30 g/mol. Its IUPAC name is [(3aR,5S,6R,7S,7aS)-6-hydroxy-7-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl]-dimethylazanium.

Molecular Properties

Compound Name[(3aR,5S,6R,7S,7aS)-6-hydroxy-7-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl]-dimethylazanium
PubChem CID11911037
Molecular FormulaC11H22NO2+
Molecular Weight200.30 g/mol
Exact Mass200.16
IUPAC Name[(3aR,5S,6R,7S,7aS)-6-hydroxy-7-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl]-dimethylazanium
SMILESC[C@@H]1[C@@H](O)[C@@H]([NH+](C)C)C[C@H]2COC[C@@H]21
InChIInChI=1S/C11H21NO2/c1-7-9-6-14-5-8(9)4-10(11(7)13)12(2)3/h7-11,13H,4-6H2,1-3H3/p+1/t7-,8-,9+,10-,11+/m0/s1
InChIKeyGIVAORVDGOGQSN-QUARPLMYSA-O
XLogP-0.84
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(3aR,5S,6R,7S,7aS)-6-hydroxy-7-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl]-dimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6R,7S,7aS)-6-hydroxy-7-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl]-dimethylazanium?
The IUPAC name of [(3aR,5S,6R,7S,7aS)-6-hydroxy-7-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl]-dimethylazanium (CID 11911037) is [(3aR,5S,6R,7S,7aS)-6-hydroxy-7-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl]-dimethylazanium.
What is the SMILES notation for [(3aR,5S,6R,7S,7aS)-6-hydroxy-7-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl]-dimethylazanium?
The canonical SMILES for [(3aR,5S,6R,7S,7aS)-6-hydroxy-7-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl]-dimethylazanium is C[C@@H]1[C@@H](O)[C@@H]([NH+](C)C)C[C@H]2COC[C@@H]21.
What is the InChIKey of [(3aR,5S,6R,7S,7aS)-6-hydroxy-7-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl]-dimethylazanium?
The InChIKey is GIVAORVDGOGQSN-QUARPLMYSA-O. The full InChI is InChI=1S/C11H21NO2/c1-7-9-6-14-5-8(9)4-10(11(7)13)12(2)3/h7-11,13H,4-6H2,1-3H3/p+1/t7-,8-,9+,10-,11+/m0/s1.
What are the key properties of [(3aR,5S,6R,7S,7aS)-6-hydroxy-7-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl]-dimethylazanium?
[(3aR,5S,6R,7S,7aS)-6-hydroxy-7-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl]-dimethylazanium has a molecular weight of 200.30 g/mol, XLogP of -0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6R,7S,7aS)-6-hydroxy-7-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl]-dimethylazanium is sourced from PubChem (CID 11911037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).