(4R,4aR,8aR)-4-benzyl-1,3,4,5,6,7,8,8a-octahydroisochromen-4a-ol

C16H22O2 — CID 160788342

IUPAC(4R,4aR,8aR)-4-benzyl-1,3,4,5,6,7,8,8a-octahydroisochromen-4a-ol
SMILESO[C@]12CCCC[C@@H]1COC[C@H]2Cc1ccccc1
InChIInChI=1S/C16H22O2/c17-16-9-5-4-8-14(16)11-18-12-15(16)10-13-6-2-1-3-7-13/h1-3,6-7,14-15,17H,4-5,8-12H2/t14-,15-,16-/m1/s1
InChIKeySBMVOWAZXAJSBG-BZUAXINKSA-N
MW246.35 g/mol
LogP2.80
Rot. Bonds2

About (4R,4aR,8aR)-4-benzyl-1,3,4,5,6,7,8,8a-octahydroisochromen-4a-ol

(4R,4aR,8aR)-4-benzyl-1,3,4,5,6,7,8,8a-octahydroisochromen-4a-ol (PubChem CID 160788342) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (4R,4aR,8aR)-4-benzyl-1,3,4,5,6,7,8,8a-octahydroisochromen-4a-ol.

Molecular Properties

Compound Name(4R,4aR,8aR)-4-benzyl-1,3,4,5,6,7,8,8a-octahydroisochromen-4a-ol
PubChem CID160788342
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(4R,4aR,8aR)-4-benzyl-1,3,4,5,6,7,8,8a-octahydroisochromen-4a-ol
SMILESO[C@]12CCCC[C@@H]1COC[C@H]2Cc1ccccc1
InChIInChI=1S/C16H22O2/c17-16-9-5-4-8-14(16)11-18-12-15(16)10-13-6-2-1-3-7-13/h1-3,6-7,14-15,17H,4-5,8-12H2/t14-,15-,16-/m1/s1
InChIKeySBMVOWAZXAJSBG-BZUAXINKSA-N
XLogP2.80
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4R,4aR,8aR)-4-benzyl-1,3,4,5,6,7,8,8a-octahydroisochromen-4a-ol with MolForge

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Related Compounds

(4R,4aS,8aS)-4-benzyl-2,3,4,5,6,7,8,8a-octahydrochromen-4a-ol
CID 161091453
4-benzyloxolan-3-ol
CID 14785279
[2-(2-benzyl-1-ethenylcyclohexyl)oxy-2-ethenylcyclohexyl]methylbenzene
CID 156540486
1-benzyl-3-cyclopentylazepan-3-ol
CID 83826093
(4R)-4-benzyl-5,5-dicyclohexyl-4H-1,3-oxazole
CID 174626772
2-benzyl-1-oxa-3-azaspiro[4.4]nonane
CID 82184395
(5aR,6R,7S,8S,9R)-6,7,8,9-tetrabenzyl-3,4,5,6,7,8,9,9a-octahydro-2H-benzo[b]oxepin-5a-ol
CID 101082629
(3R,5S)-1-benzyl-4-cyclohexyl-3,5-dimethylpiperidin-4-ol
CID 59130980
(1R,7S,9R)-9-(benzenesulfonyl)bicyclo[5.2.0]nonan-1-ol
CID 10934846
trans-(1R,2S)-1-cyclohexyl-2-[(1R)-1-hydroxy-3-phenylpropyl]cyclopropan-1-ol
CID 101070884
1,3-dibenzylcyclooctane
CID 3045388
3,5-dibenzylmorpholine-4-carboxylic acid
CID 174864328

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,8aR)-4-benzyl-1,3,4,5,6,7,8,8a-octahydroisochromen-4a-ol?
The IUPAC name of (4R,4aR,8aR)-4-benzyl-1,3,4,5,6,7,8,8a-octahydroisochromen-4a-ol (CID 160788342) is (4R,4aR,8aR)-4-benzyl-1,3,4,5,6,7,8,8a-octahydroisochromen-4a-ol.
What is the SMILES notation for (4R,4aR,8aR)-4-benzyl-1,3,4,5,6,7,8,8a-octahydroisochromen-4a-ol?
The canonical SMILES for (4R,4aR,8aR)-4-benzyl-1,3,4,5,6,7,8,8a-octahydroisochromen-4a-ol is O[C@]12CCCC[C@@H]1COC[C@H]2Cc1ccccc1.
What is the InChIKey of (4R,4aR,8aR)-4-benzyl-1,3,4,5,6,7,8,8a-octahydroisochromen-4a-ol?
The InChIKey is SBMVOWAZXAJSBG-BZUAXINKSA-N. The full InChI is InChI=1S/C16H22O2/c17-16-9-5-4-8-14(16)11-18-12-15(16)10-13-6-2-1-3-7-13/h1-3,6-7,14-15,17H,4-5,8-12H2/t14-,15-,16-/m1/s1.
What are the key properties of (4R,4aR,8aR)-4-benzyl-1,3,4,5,6,7,8,8a-octahydroisochromen-4a-ol?
(4R,4aR,8aR)-4-benzyl-1,3,4,5,6,7,8,8a-octahydroisochromen-4a-ol has a molecular weight of 246.35 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,8aR)-4-benzyl-1,3,4,5,6,7,8,8a-octahydroisochromen-4a-ol is sourced from PubChem (CID 160788342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).