4-[6-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)hexyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol

C22H28N2O6 — CID 91075653

IUPAC4-[6-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)hexyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol
SMILESOc1c2c(c(O)n1CCCCCCn1c(O)c3c(c1O)CC1OC1C3)CC1OC1C2
InChIInChI=1S/C22H28N2O6/c25-19-11-7-15-16(29-15)8-12(11)20(26)23(19)5-3-1-2-4-6-24-21(27)13-9-17-18(30-17)10-14(13)22(24)28/h15-18,25-28H,1-10H2
InChIKeyGPWAILMDKSGENX-UHFFFAOYSA-N
MW416.47 g/mol
LogP2.10
Rot. Bonds7

About 4-[6-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)hexyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol

4-[6-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)hexyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol (PubChem CID 91075653) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is 4-[6-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)hexyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol.

Molecular Properties

Compound Name4-[6-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)hexyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol
PubChem CID91075653
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name4-[6-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)hexyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol
SMILESOc1c2c(c(O)n1CCCCCCn1c(O)c3c(c1O)CC1OC1C3)CC1OC1C2
InChIInChI=1S/C22H28N2O6/c25-19-11-7-15-16(29-15)8-12(11)20(26)23(19)5-3-1-2-4-6-24-21(27)13-9-17-18(30-17)10-14(13)22(24)28/h15-18,25-28H,1-10H2
InChIKeyGPWAILMDKSGENX-UHFFFAOYSA-N
XLogP2.10
TPSA115.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-[6-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)hexyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)hexyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol?
The IUPAC name of 4-[6-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)hexyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol (CID 91075653) is 4-[6-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)hexyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol.
What is the SMILES notation for 4-[6-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)hexyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol?
The canonical SMILES for 4-[6-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)hexyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol is Oc1c2c(c(O)n1CCCCCCn1c(O)c3c(c1O)CC1OC1C3)CC1OC1C2.
What is the InChIKey of 4-[6-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)hexyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol?
The InChIKey is GPWAILMDKSGENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6/c25-19-11-7-15-16(29-15)8-12(11)20(26)23(19)5-3-1-2-4-6-24-21(27)13-9-17-18(30-17)10-14(13)22(24)28/h15-18,25-28H,1-10H2.
What are the key properties of 4-[6-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)hexyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol?
4-[6-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)hexyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol has a molecular weight of 416.47 g/mol, XLogP of 2.10, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)hexyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol is sourced from PubChem (CID 91075653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).