(1R,3S)-3-cyclohexyl-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol

C18H27NO2 — CID 15711855

IUPAC(1R,3S)-3-cyclohexyl-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol
SMILESCNC[C@@H]1O[C@H](C2CCCCC2)Cc2c1ccc(C)c2O
InChIInChI=1S/C18H27NO2/c1-12-8-9-14-15(18(12)20)10-16(21-17(14)11-19-2)13-6-4-3-5-7-13/h8-9,13,16-17,19-20H,3-7,10-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyTWJRNAUVADBAOE-IRXDYDNUSA-N
MW289.42 g/mol
LogP3.48
Rot. Bonds3

About (1R,3S)-3-cyclohexyl-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol

(1R,3S)-3-cyclohexyl-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol (PubChem CID 15711855) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (1R,3S)-3-cyclohexyl-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol.

Molecular Properties

Compound Name(1R,3S)-3-cyclohexyl-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol
PubChem CID15711855
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(1R,3S)-3-cyclohexyl-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol
SMILESCNC[C@@H]1O[C@H](C2CCCCC2)Cc2c1ccc(C)c2O
InChIInChI=1S/C18H27NO2/c1-12-8-9-14-15(18(12)20)10-16(21-17(14)11-19-2)13-6-4-3-5-7-13/h8-9,13,16-17,19-20H,3-7,10-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyTWJRNAUVADBAOE-IRXDYDNUSA-N
XLogP3.48
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-3-cyclohexyl-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol?
The IUPAC name of (1R,3S)-3-cyclohexyl-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol (CID 15711855) is (1R,3S)-3-cyclohexyl-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol.
What is the SMILES notation for (1R,3S)-3-cyclohexyl-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol?
The canonical SMILES for (1R,3S)-3-cyclohexyl-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol is CNC[C@@H]1O[C@H](C2CCCCC2)Cc2c1ccc(C)c2O.
What is the InChIKey of (1R,3S)-3-cyclohexyl-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol?
The InChIKey is TWJRNAUVADBAOE-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H27NO2/c1-12-8-9-14-15(18(12)20)10-16(21-17(14)11-19-2)13-6-4-3-5-7-13/h8-9,13,16-17,19-20H,3-7,10-11H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (1R,3S)-3-cyclohexyl-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol?
(1R,3S)-3-cyclohexyl-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol has a molecular weight of 289.42 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-3-cyclohexyl-6-methyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromen-5-ol is sourced from PubChem (CID 15711855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).