1-hydroxy-2-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f]isoindol-3-one

C13H21NO2 — CID 91502133

IUPAC1-hydroxy-2-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f]isoindol-3-one
SMILESCN1C(=O)C2CC3CCCCC3CC2C1O
InChIInChI=1S/C13H21NO2/c1-14-12(15)10-6-8-4-2-3-5-9(8)7-11(10)13(14)16/h8-12,15H,2-7H2,1H3
InChIKeyPJTIOVYYAGANON-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.61
Rot. Bonds

About 1-hydroxy-2-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f]isoindol-3-one

1-hydroxy-2-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f]isoindol-3-one (PubChem CID 91502133) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-hydroxy-2-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f]isoindol-3-one.

Molecular Properties

Compound Name1-hydroxy-2-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f]isoindol-3-one
PubChem CID91502133
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name1-hydroxy-2-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f]isoindol-3-one
SMILESCN1C(=O)C2CC3CCCCC3CC2C1O
InChIInChI=1S/C13H21NO2/c1-14-12(15)10-6-8-4-2-3-5-9(8)7-11(10)13(14)16/h8-12,15H,2-7H2,1H3
InChIKeyPJTIOVYYAGANON-UHFFFAOYSA-N
XLogP1.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-hydroxy-2-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f]isoindol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 10012313
3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 12394610
3-hydroxy-2,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 91223094
2-(4-Hydroxycyclohexyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 139838723
(3aS,7aR)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 141804863
3-hydroxy-2-octyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 141914518
4-(Hydroxymethyl)-2,7-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 164834219
2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 167284172
(3S,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 10080787
(3R,3aS,5S,7aR)-3-ethoxy-2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 21725613
2-[[2-(Hydroxymethyl)cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 65903217
CID 73824976
CID 73824976

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f]isoindol-3-one?
The IUPAC name of 1-hydroxy-2-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f]isoindol-3-one (CID 91502133) is 1-hydroxy-2-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f]isoindol-3-one.
What is the SMILES notation for 1-hydroxy-2-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f]isoindol-3-one?
The canonical SMILES for 1-hydroxy-2-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f]isoindol-3-one is CN1C(=O)C2CC3CCCCC3CC2C1O.
What is the InChIKey of 1-hydroxy-2-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f]isoindol-3-one?
The InChIKey is PJTIOVYYAGANON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-14-12(15)10-6-8-4-2-3-5-9(8)7-11(10)13(14)16/h8-12,15H,2-7H2,1H3.
What are the key properties of 1-hydroxy-2-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f]isoindol-3-one?
1-hydroxy-2-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f]isoindol-3-one has a molecular weight of 223.32 g/mol, XLogP of 1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f]isoindol-3-one is sourced from PubChem (CID 91502133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).