(3R)-2-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-hydroxy-3H-isoindol-1-one

C16H21NO2 — CID 7315793

IUPAC(3R)-2-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-hydroxy-3H-isoindol-1-one
SMILESC[C@H]1[C@H](C)CCC[C@@H]1N1C(=O)c2ccccc2[C@H]1O
InChIInChI=1S/C16H21NO2/c1-10-6-5-9-14(11(10)2)17-15(18)12-7-3-4-8-13(12)16(17)19/h3-4,7-8,10-11,14-15,18H,5-6,9H2,1-2H3/t10-,11+,14+,15-/m1/s1
InChIKeyIOPUUDZLANMLQA-FDRIWYBQSA-N
MW259.35 g/mol
LogP2.96
Rot. Bonds1

About (3R)-2-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-hydroxy-3H-isoindol-1-one

(3R)-2-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-hydroxy-3H-isoindol-1-one (PubChem CID 7315793) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (3R)-2-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-2-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-hydroxy-3H-isoindol-1-one
PubChem CID7315793
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(3R)-2-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-hydroxy-3H-isoindol-1-one
SMILESC[C@H]1[C@H](C)CCC[C@@H]1N1C(=O)c2ccccc2[C@H]1O
InChIInChI=1S/C16H21NO2/c1-10-6-5-9-14(11(10)2)17-15(18)12-7-3-4-8-13(12)16(17)19/h3-4,7-8,10-11,14-15,18H,5-6,9H2,1-2H3/t10-,11+,14+,15-/m1/s1
InChIKeyIOPUUDZLANMLQA-FDRIWYBQSA-N
XLogP2.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-hydroxy-3H-isoindol-1-one?
The IUPAC name of (3R)-2-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-hydroxy-3H-isoindol-1-one (CID 7315793) is (3R)-2-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for (3R)-2-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-hydroxy-3H-isoindol-1-one?
The canonical SMILES for (3R)-2-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-hydroxy-3H-isoindol-1-one is C[C@H]1[C@H](C)CCC[C@@H]1N1C(=O)c2ccccc2[C@H]1O.
What is the InChIKey of (3R)-2-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-hydroxy-3H-isoindol-1-one?
The InChIKey is IOPUUDZLANMLQA-FDRIWYBQSA-N. The full InChI is InChI=1S/C16H21NO2/c1-10-6-5-9-14(11(10)2)17-15(18)12-7-3-4-8-13(12)16(17)19/h3-4,7-8,10-11,14-15,18H,5-6,9H2,1-2H3/t10-,11+,14+,15-/m1/s1.
What are the key properties of (3R)-2-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-hydroxy-3H-isoindol-1-one?
(3R)-2-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-hydroxy-3H-isoindol-1-one has a molecular weight of 259.35 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 7315793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).