5-[1,3-dihydroxy-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol

C20H28N2O6 — CID 90934136

IUPAC5-[1,3-dihydroxy-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOCCn1c(O)c2c(c1O)CC(C1CCc3c(c(O)n(CCO)c3O)C1)CC2
InChIInChI=1S/C20H28N2O6/c23-7-5-21-17(25)13-3-1-11(9-15(13)19(21)27)12-2-4-14-16(10-12)20(28)22(6-8-24)18(14)26/h11-12,23-28H,1-10H2
InChIKeyVWHCYJKXBMOSKG-UHFFFAOYSA-N
MW392.45 g/mol
LogP1.01
Rot. Bonds5

About 5-[1,3-dihydroxy-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol

5-[1,3-dihydroxy-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 90934136) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is 5-[1,3-dihydroxy-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name5-[1,3-dihydroxy-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID90934136
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name5-[1,3-dihydroxy-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOCCn1c(O)c2c(c1O)CC(C1CCc3c(c(O)n(CCO)c3O)C1)CC2
InChIInChI=1S/C20H28N2O6/c23-7-5-21-17(25)13-3-1-11(9-15(13)19(21)27)12-2-4-14-16(10-12)20(28)22(6-8-24)18(14)26/h11-12,23-28H,1-10H2
InChIKeyVWHCYJKXBMOSKG-UHFFFAOYSA-N
XLogP1.01
TPSA131.24 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.45
LogP ≤ 51.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 5-[1,3-dihydroxy-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol with MolForge

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Related Compounds

2-[6-[6-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)hexylamino]hexyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53634025
4-Ethyl-10-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol
CID 53655842
2,6-Bis(chloromethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol
CID 53726911
2-(2-Hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53743516
2-[4-[4-(2-Hydroxyethyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53832804
4,10-Bis(prop-2-enyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11-tetraene-3,5,9,11-tetrol
CID 53933141
4,10-Diethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol
CID 53958613
4-(2-Ethylhexyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 54051880
2-(2-Methylpropyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54081356
2,6-Dibenzyl-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol
CID 54109827
5-[(2-Cyano-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl)methyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-2-carbonitrile
CID 54148452
2-[2-(2-Hydroxyethoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54250504

Frequently Asked Questions

What is the IUPAC name of 5-[1,3-dihydroxy-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 5-[1,3-dihydroxy-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 90934136) is 5-[1,3-dihydroxy-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 5-[1,3-dihydroxy-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 5-[1,3-dihydroxy-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol is OCCn1c(O)c2c(c1O)CC(C1CCc3c(c(O)n(CCO)c3O)C1)CC2.
What is the InChIKey of 5-[1,3-dihydroxy-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is VWHCYJKXBMOSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c23-7-5-21-17(25)13-3-1-11(9-15(13)19(21)27)12-2-4-14-16(10-12)20(28)22(6-8-24)18(14)26/h11-12,23-28H,1-10H2.
What are the key properties of 5-[1,3-dihydroxy-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
5-[1,3-dihydroxy-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 392.45 g/mol, XLogP of 1.01, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,3-dihydroxy-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindol-5-yl]-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 90934136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).