(3R,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

C9H15NO2 — CID 10012313

IUPAC(3R,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESCN1C(=O)[C@H]2CCCC[C@H]2[C@H]1O
InChIInChI=1S/C9H15NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h6-8,11H,2-5H2,1H3/t6-,7+,8-/m1/s1
InChIKeyGOLYNTCCKWNZGC-GJMOJQLCSA-N
MW169.22 g/mol
LogP0.58
Rot. Bonds

About (3R,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

(3R,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (PubChem CID 10012313) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (3R,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
PubChem CID10012313
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(3R,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESCN1C(=O)[C@H]2CCCC[C@H]2[C@H]1O
InChIInChI=1S/C9H15NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h6-8,11H,2-5H2,1H3/t6-,7+,8-/m1/s1
InChIKeyGOLYNTCCKWNZGC-GJMOJQLCSA-N
XLogP0.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one with MolForge

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Related Compounds

(3aR,7aS)-2-(4-hydroxybutyl)hexahydro-1H-isoindole-1,3(2H)-dione
CID 154700090
(3aS,7aR)-3-hydroxy-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydroisoindol-1-one
CID 135042450
1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 85303594
2-Allyl-3-hydroxyhexahydro-1-isoindolone
CID 129840277
3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 12394610
[2-(Hydroxymethyl)cyclohexyl]-pyrrolidin-1-ylmethanone
CID 14127583
(1S,trans) 1-[(2hydroxymethyl-1-cyclohexyl)-carbonyl]-pyrrolidine
CID 14127584
7-(hydroxymethyl)-3,6-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 59739744
3-hydroxy-2,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 91223094
1-hydroxy-2-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f]isoindol-3-one
CID 91502133
[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-pyrrolidin-1-ylmethanone
CID 92978387
3-Cyclopentyl-5-hydroxy-1-[(2-methylcyclohexyl)methyl]pyrrolidin-2-one
CID 123914939

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The IUPAC name of (3R,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (CID 10012313) is (3R,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.
What is the SMILES notation for (3R,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The canonical SMILES for (3R,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is CN1C(=O)[C@H]2CCCC[C@H]2[C@H]1O.
What is the InChIKey of (3R,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The InChIKey is GOLYNTCCKWNZGC-GJMOJQLCSA-N. The full InChI is InChI=1S/C9H15NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h6-8,11H,2-5H2,1H3/t6-,7+,8-/m1/s1.
What are the key properties of (3R,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
(3R,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one has a molecular weight of 169.22 g/mol, XLogP of 0.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is sourced from PubChem (CID 10012313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).