2-[5-(4,8-dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl acetate

C23H39NO4 — CID 123825694

IUPAC2-[5-(4,8-dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl acetate
SMILESCC(=O)OCCn1c(O)c2c(c1O)CC(CCCC(C)CCCC(C)C)CC2
InChIInChI=1S/C23H39NO4/c1-16(2)7-5-8-17(3)9-6-10-19-11-12-20-21(15-19)23(27)24(22(20)26)13-14-28-18(4)25/h16-17,19,26-27H,5-15H2,1-4H3
InChIKeyPZEMRPVDURDSSO-UHFFFAOYSA-N
MW393.57 g/mol
LogP5.20
Rot. Bonds11

About 2-[5-(4,8-dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl acetate

2-[5-(4,8-dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl acetate (PubChem CID 123825694) has the molecular formula C23H39NO4 and a molecular weight of 393.57 g/mol. Its IUPAC name is 2-[5-(4,8-dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl acetate.

Molecular Properties

Compound Name2-[5-(4,8-dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl acetate
PubChem CID123825694
Molecular FormulaC23H39NO4
Molecular Weight393.57 g/mol
Exact Mass393.29
IUPAC Name2-[5-(4,8-dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl acetate
SMILESCC(=O)OCCn1c(O)c2c(c1O)CC(CCCC(C)CCCC(C)C)CC2
InChIInChI=1S/C23H39NO4/c1-16(2)7-5-8-17(3)9-6-10-19-11-12-20-21(15-19)23(27)24(22(20)26)13-14-28-18(4)25/h16-17,19,26-27H,5-15H2,1-4H3
InChIKeyPZEMRPVDURDSSO-UHFFFAOYSA-N
XLogP5.20
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[5-(4,8-dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl acetate 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

[1-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(4-hexylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate
CID 53647463
2-Ethyl-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53685548
8-(1,3-Dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylideneoctanoic acid
CID 53699760
4-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)butanoic acid
CID 53714698
2-(2-Hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53743516
[1-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate
CID 53789761
6-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)hexanoic acid
CID 53796524
[1-(3,5-Dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-(4-propylpiperazin-1-yl)propan-2-yl] hexadecanoate
CID 53813250
5-[3-[4-Ethyl-2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 53826635
2-(Oxiran-2-ylmethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53854536
[1-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate
CID 53892664
3-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propaneperoxoic acid
CID 53950382

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4,8-dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl acetate?
The IUPAC name of 2-[5-(4,8-dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl acetate (CID 123825694) is 2-[5-(4,8-dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl acetate.
What is the SMILES notation for 2-[5-(4,8-dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl acetate?
The canonical SMILES for 2-[5-(4,8-dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl acetate is CC(=O)OCCn1c(O)c2c(c1O)CC(CCCC(C)CCCC(C)C)CC2.
What is the InChIKey of 2-[5-(4,8-dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl acetate?
The InChIKey is PZEMRPVDURDSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO4/c1-16(2)7-5-8-17(3)9-6-10-19-11-12-20-21(15-19)23(27)24(22(20)26)13-14-28-18(4)25/h16-17,19,26-27H,5-15H2,1-4H3.
What are the key properties of 2-[5-(4,8-dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl acetate?
2-[5-(4,8-dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl acetate has a molecular weight of 393.57 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4,8-dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]ethyl acetate is sourced from PubChem (CID 123825694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).