(3aR,9bR)-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole-7,8-diol

C11H13NO3 — CID 131860304

IUPAC(3aR,9bR)-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole-7,8-diol
SMILESOc1cc2c(cc1O)[C@@H]1CNC[C@@H]1OC2
InChIInChI=1S/C11H13NO3/c13-9-1-6-5-15-11-4-12-3-8(11)7(6)2-10(9)14/h1-2,8,11-14H,3-5H2/t8-,11-/m0/s1
InChIKeyMBAYIKPQFIKTNU-KWQFWETISA-N
MW207.23 g/mol
LogP0.68
Rot. Bonds

About (3aR,9bR)-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole-7,8-diol

(3aR,9bR)-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole-7,8-diol (PubChem CID 131860304) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is (3aR,9bR)-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole-7,8-diol.

Molecular Properties

Compound Name(3aR,9bR)-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole-7,8-diol
PubChem CID131860304
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name(3aR,9bR)-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole-7,8-diol
SMILESOc1cc2c(cc1O)[C@@H]1CNC[C@@H]1OC2
InChIInChI=1S/C11H13NO3/c13-9-1-6-5-15-11-4-12-3-8(11)7(6)2-10(9)14/h1-2,8,11-14H,3-5H2/t8-,11-/m0/s1
InChIKeyMBAYIKPQFIKTNU-KWQFWETISA-N
XLogP0.68
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,9bR)-6-chloro-7-methyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole
CID 25231082
(3aR,9bR)-6-phenyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole
CID 25230247
(1S,9R)-8-oxa-3,5,11-triaza-4-phosphatricyclo[7.3.0.02,6]dodec-2(6)-ene
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CID 70090139
1-ethyl-2,3-dihydro-1H-isoindole-5,6-diol
CID 22166036
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CID 51007009
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CID 13472816
1-(2-hydroxyphenyl)-3,4-dihydro-1H-isochromene-6,7-diol
CID 15531045
3-morpholin-2-yl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117338465
(5S)-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
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Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole-7,8-diol?
The IUPAC name of (3aR,9bR)-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole-7,8-diol (CID 131860304) is (3aR,9bR)-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole-7,8-diol.
What is the SMILES notation for (3aR,9bR)-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole-7,8-diol?
The canonical SMILES for (3aR,9bR)-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole-7,8-diol is Oc1cc2c(cc1O)[C@@H]1CNC[C@@H]1OC2.
What is the InChIKey of (3aR,9bR)-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole-7,8-diol?
The InChIKey is MBAYIKPQFIKTNU-KWQFWETISA-N. The full InChI is InChI=1S/C11H13NO3/c13-9-1-6-5-15-11-4-12-3-8(11)7(6)2-10(9)14/h1-2,8,11-14H,3-5H2/t8-,11-/m0/s1.
What are the key properties of (3aR,9bR)-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole-7,8-diol?
(3aR,9bR)-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole-7,8-diol has a molecular weight of 207.23 g/mol, XLogP of 0.68, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole-7,8-diol is sourced from PubChem (CID 131860304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).