(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole-6,7-diol

C12H15NO2 — CID 70453882

IUPAC(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole-6,7-diol
SMILESOc1ccc2c(c1O)CC[C@H]1CNC[C@H]21
InChIInChI=1S/C12H15NO2/c14-11-4-3-8-9(12(11)15)2-1-7-5-13-6-10(7)8/h3-4,7,10,13-15H,1-2,5-6H2/t7-,10-/m0/s1
InChIKeySMQNEFRMAZRXLX-XVKPBYJWSA-N
MW205.26 g/mol
LogP1.35
Rot. Bonds

About (3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole-6,7-diol

(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole-6,7-diol (PubChem CID 70453882) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole-6,7-diol.

Molecular Properties

Compound Name(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole-6,7-diol
PubChem CID70453882
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole-6,7-diol
SMILESOc1ccc2c(c1O)CC[C@H]1CNC[C@H]21
InChIInChI=1S/C12H15NO2/c14-11-4-3-8-9(12(11)15)2-1-7-5-13-6-10(7)8/h3-4,7,10,13-15H,1-2,5-6H2/t7-,10-/m0/s1
InChIKeySMQNEFRMAZRXLX-XVKPBYJWSA-N
XLogP1.35
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole-6,7-diol?
The IUPAC name of (3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole-6,7-diol (CID 70453882) is (3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole-6,7-diol.
What is the SMILES notation for (3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole-6,7-diol?
The canonical SMILES for (3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole-6,7-diol is Oc1ccc2c(c1O)CC[C@H]1CNC[C@H]21.
What is the InChIKey of (3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole-6,7-diol?
The InChIKey is SMQNEFRMAZRXLX-XVKPBYJWSA-N. The full InChI is InChI=1S/C12H15NO2/c14-11-4-3-8-9(12(11)15)2-1-7-5-13-6-10(7)8/h3-4,7,10,13-15H,1-2,5-6H2/t7-,10-/m0/s1.
What are the key properties of (3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole-6,7-diol?
(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole-6,7-diol has a molecular weight of 205.26 g/mol, XLogP of 1.35, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole-6,7-diol is sourced from PubChem (CID 70453882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).