5-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxole

C14H18O2 — CID 50930797

IUPAC5-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxole
SMILESC[C@@H]1CCCC[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C14H18O2/c1-10-4-2-3-5-12(10)11-6-7-13-14(8-11)16-9-15-13/h6-8,10,12H,2-5,9H2,1H3/t10-,12-/m1/s1
InChIKeyLKNJUUWUYORUNP-ZYHUDNBSSA-N
MW218.30 g/mol
LogP3.71
Rot. Bonds1

About 5-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxole

5-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxole (PubChem CID 50930797) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 5-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxole
PubChem CID50930797
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name5-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxole
SMILESC[C@@H]1CCCC[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C14H18O2/c1-10-4-2-3-5-12(10)11-6-7-13-14(8-11)16-9-15-13/h6-8,10,12H,2-5,9H2,1H3/t10-,12-/m1/s1
InChIKeyLKNJUUWUYORUNP-ZYHUDNBSSA-N
XLogP3.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4aS,6R,11bS)-6-(1,3-benzodioxol-5-yl)-2,3,4,4a,6,11b-hexahydro-1H-[1,3]benzodioxolo[5,6-c]chromene
CID 51704096
(3R,3aS,7aS)-3-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-1-ium chloride
CID 10636570
N-(1,3-benzodioxol-5-ylmethyl)-2-methylcyclohexan-1-amine
CID 2852722
(1R,2R,4R,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one
CID 7077442
(1S,2S,4S,5S)-2,4-bis(1,3-benzodioxol-5-yl)-3-azabicyclo[3.3.1]nonan-9-one
CID 100824865
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylcyclohexan-1-amine
CID 62801780
2-(2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptane-1-carboxylic acid
CID 81008996
5-(oxolan-2-yl)-1,3-benzodioxole
CID 10035471
[2-(1,3-benzodioxol-5-yl)cyclopropyl]methanamine
CID 62709080
4-(1,3-benzodioxol-5-yl)-5-(2-methylcyclopentyl)-1H-pyrazol-3-amine
CID 107179147
2-(diethylaminomethyl)-4-(2-methylcyclohexyl)phenol;hydrochloride
CID 117066702
(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine;hydrochloride
CID 66519216

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxole?
The IUPAC name of 5-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxole (CID 50930797) is 5-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxole?
The canonical SMILES for 5-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxole is C[C@@H]1CCCC[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of 5-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxole?
The InChIKey is LKNJUUWUYORUNP-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H18O2/c1-10-4-2-3-5-12(10)11-6-7-13-14(8-11)16-9-15-13/h6-8,10,12H,2-5,9H2,1H3/t10-,12-/m1/s1.
What are the key properties of 5-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxole?
5-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxole has a molecular weight of 218.30 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxole is sourced from PubChem (CID 50930797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).