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

C11H20O2 — CID 129413335

IUPAC[(2S,3S,3aR,4R,7aS)-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
SMILESC[C@H]1[C@H]2[C@H](CO)CCC[C@@H]2O[C@H]1C
InChIInChI=1S/C11H20O2/c1-7-8(2)13-10-5-3-4-9(6-12)11(7)10/h7-12H,3-6H2,1-2H3/t7-,8+,9+,10+,11+/m1/s1
InChIKeyHOJREIXXTBXSDL-NMUGVGKYSA-N
MW184.28 g/mol
LogP1.82
Rot. Bonds1

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

[(2S,3S,3aR,4R,7aS)-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol (PubChem CID 129413335) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is [(2S,3S,3aR,4R,7aS)-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol.

Molecular Properties

Compound Name[(2S,3S,3aR,4R,7aS)-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
PubChem CID129413335
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name[(2S,3S,3aR,4R,7aS)-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
SMILESC[C@H]1[C@H]2[C@H](CO)CCC[C@@H]2O[C@H]1C
InChIInChI=1S/C11H20O2/c1-7-8(2)13-10-5-3-4-9(6-12)11(7)10/h7-12H,3-6H2,1-2H3/t7-,8+,9+,10+,11+/m1/s1
InChIKeyHOJREIXXTBXSDL-NMUGVGKYSA-N
XLogP1.82
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

(3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)methanol
CID 112757608
7-oxabicyclo[4.1.0]heptan-2-ylmethanol
CID 18506442
(2,3-dimethylcyclohexyl)methanol
CID 58590234
[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
CID 124676363
(1S,4S,5S,7R,11R)-3,5-dimethyl-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecane
CID 11052296
[(2S,3S,5R)-2,5-dimethyloxolan-3-yl]methanol
CID 171816838
[(3S,4R,6S)-3,4,5,6-tetramethyloxan-2-yl]methanol
CID 157375693
[(2S,3S,4R,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]methanol
CID 163662814
(3R,4R)-2-(hydroxymethyl)-5,6-dimethyloxane-3,4-diol
CID 121426281
(2R,3S,4S,5S)-2-(hydroxymethyl)-5,6-dimethyloxane-3,4-diol
CID 122527518
[2-[(3-methylcyclobutyl)amino]cyclopentyl]methanol
CID 104859835
ethene;(7-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-1-yl)methanol
CID 155589363

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,3aR,4R,7aS)-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol?
The IUPAC name of [(2S,3S,3aR,4R,7aS)-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol (CID 129413335) is [(2S,3S,3aR,4R,7aS)-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol.
What is the SMILES notation for [(2S,3S,3aR,4R,7aS)-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol?
The canonical SMILES for [(2S,3S,3aR,4R,7aS)-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol is C[C@H]1[C@H]2[C@H](CO)CCC[C@@H]2O[C@H]1C.
What is the InChIKey of [(2S,3S,3aR,4R,7aS)-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol?
The InChIKey is HOJREIXXTBXSDL-NMUGVGKYSA-N. The full InChI is InChI=1S/C11H20O2/c1-7-8(2)13-10-5-3-4-9(6-12)11(7)10/h7-12H,3-6H2,1-2H3/t7-,8+,9+,10+,11+/m1/s1.
What are the key properties of [(2S,3S,3aR,4R,7aS)-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol?
[(2S,3S,3aR,4R,7aS)-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol has a molecular weight of 184.28 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,3aR,4R,7aS)-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol is sourced from PubChem (CID 129413335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).