(3aR,4R,5S,6S,7aS)-6-(dimethylamino)-4-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-ol

C11H21NO2 — CID 7648348

IUPAC(3aR,4R,5S,6S,7aS)-6-(dimethylamino)-4-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-ol
SMILESC[C@H]1[C@H](O)[C@@H](N(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/t7-,8-,9+,10+,11+/m1/s1
InChIKeyGIVAORVDGOGQSN-UVOCVTCTSA-N
MW199.29 g/mol
LogP0.58
Rot. Bonds1

About (3aR,4R,5S,6S,7aS)-6-(dimethylamino)-4-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-ol

(3aR,4R,5S,6S,7aS)-6-(dimethylamino)-4-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-ol (PubChem CID 7648348) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is (3aR,4R,5S,6S,7aS)-6-(dimethylamino)-4-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-ol.

Molecular Properties

Compound Name(3aR,4R,5S,6S,7aS)-6-(dimethylamino)-4-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-ol
PubChem CID7648348
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name(3aR,4R,5S,6S,7aS)-6-(dimethylamino)-4-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-ol
SMILESC[C@H]1[C@H](O)[C@@H](N(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/t7-,8-,9+,10+,11+/m1/s1
InChIKeyGIVAORVDGOGQSN-UVOCVTCTSA-N
XLogP0.58
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,6S,7aS)-6-(dimethylamino)-4-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-ol?
The IUPAC name of (3aR,4R,5S,6S,7aS)-6-(dimethylamino)-4-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-ol (CID 7648348) is (3aR,4R,5S,6S,7aS)-6-(dimethylamino)-4-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-ol.
What is the SMILES notation for (3aR,4R,5S,6S,7aS)-6-(dimethylamino)-4-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-ol?
The canonical SMILES for (3aR,4R,5S,6S,7aS)-6-(dimethylamino)-4-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-ol is C[C@H]1[C@H](O)[C@@H](N(C)C)C[C@@H]2COC[C@H]21.
What is the InChIKey of (3aR,4R,5S,6S,7aS)-6-(dimethylamino)-4-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-ol?
The InChIKey is GIVAORVDGOGQSN-UVOCVTCTSA-N. 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/t7-,8-,9+,10+,11+/m1/s1.
What are the key properties of (3aR,4R,5S,6S,7aS)-6-(dimethylamino)-4-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-ol?
(3aR,4R,5S,6S,7aS)-6-(dimethylamino)-4-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-ol has a molecular weight of 199.29 g/mol, XLogP of 0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,6S,7aS)-6-(dimethylamino)-4-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-ol is sourced from PubChem (CID 7648348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).