tert-butyl (3aR,9bR)-9-chloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate;tert-butyl (3aR,9bR)-7,9-dichloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate

C32H39Cl3N2O8 — CID 160780395

IUPACtert-butyl (3aR,9bR)-9-chloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate;tert-butyl (3aR,9bR)-7,9-dichloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2OCc3cc(Cl)c(O)c(Cl)c3[C@@H]2C1.CC(C)(C)OC(=O)N1C[C@@H]2OCc3ccc(O)c(Cl)c3[C@@H]2C1
InChIInChI=1S/C16H19Cl2NO4.C16H20ClNO4/c1-16(2,3)23-15(21)19-5-9-11(6-19)22-7-8-4-10(17)14(20)13(18)12(8)9;1-16(2,3)22-15(20)18-6-10-12(7-18)21-8-9-4-5-11(19)14(17)13(9)10/h4,9,11,20H,5-7H2,1-3H3;4-5,10,12,19H,6-8H2,1-3H3/t9-,11+;10-,12+/m11/s1
InChIKeySAMPEYHMLPTKKG-DHLXOBNPSA-N
MW686.03 g/mol
LogP7.21
Rot. Bonds

About tert-butyl (3aR,9bR)-9-chloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate;tert-butyl (3aR,9bR)-7,9-dichloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate

tert-butyl (3aR,9bR)-9-chloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate;tert-butyl (3aR,9bR)-7,9-dichloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate (PubChem CID 160780395) has the molecular formula C32H39Cl3N2O8 and a molecular weight of 686.03 g/mol. Its IUPAC name is tert-butyl (3aR,9bR)-9-chloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate;tert-butyl (3aR,9bR)-7,9-dichloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,9bR)-9-chloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate;tert-butyl (3aR,9bR)-7,9-dichloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate
PubChem CID160780395
Molecular FormulaC32H39Cl3N2O8
Molecular Weight686.03 g/mol
Exact Mass684.18
IUPAC Nametert-butyl (3aR,9bR)-9-chloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate;tert-butyl (3aR,9bR)-7,9-dichloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2OCc3cc(Cl)c(O)c(Cl)c3[C@@H]2C1.CC(C)(C)OC(=O)N1C[C@@H]2OCc3ccc(O)c(Cl)c3[C@@H]2C1
InChIInChI=1S/C16H19Cl2NO4.C16H20ClNO4/c1-16(2,3)23-15(21)19-5-9-11(6-19)22-7-8-4-10(17)14(20)13(18)12(8)9;1-16(2,3)22-15(20)18-6-10-12(7-18)21-8-9-4-5-11(19)14(17)13(9)10/h4,9,11,20H,5-7H2,1-3H3;4-5,10,12,19H,6-8H2,1-3H3/t9-,11+;10-,12+/m11/s1
InChIKeySAMPEYHMLPTKKG-DHLXOBNPSA-N
XLogP7.21
TPSA118.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.03
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3aR,9bR)-9-chloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate;tert-butyl (3aR,9bR)-7,9-dichloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,9bR)-9-chloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate;tert-butyl (3aR,9bR)-7,9-dichloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aR,9bR)-9-chloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate;tert-butyl (3aR,9bR)-7,9-dichloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate (CID 160780395) is tert-butyl (3aR,9bR)-9-chloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate;tert-butyl (3aR,9bR)-7,9-dichloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,9bR)-9-chloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate;tert-butyl (3aR,9bR)-7,9-dichloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,9bR)-9-chloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate;tert-butyl (3aR,9bR)-7,9-dichloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2OCc3cc(Cl)c(O)c(Cl)c3[C@@H]2C1.CC(C)(C)OC(=O)N1C[C@@H]2OCc3ccc(O)c(Cl)c3[C@@H]2C1.
What is the InChIKey of tert-butyl (3aR,9bR)-9-chloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate;tert-butyl (3aR,9bR)-7,9-dichloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate?
The InChIKey is SAMPEYHMLPTKKG-DHLXOBNPSA-N. The full InChI is InChI=1S/C16H19Cl2NO4.C16H20ClNO4/c1-16(2,3)23-15(21)19-5-9-11(6-19)22-7-8-4-10(17)14(20)13(18)12(8)9;1-16(2,3)22-15(20)18-6-10-12(7-18)21-8-9-4-5-11(19)14(17)13(9)10/h4,9,11,20H,5-7H2,1-3H3;4-5,10,12,19H,6-8H2,1-3H3/t9-,11+;10-,12+/m11/s1.
What are the key properties of tert-butyl (3aR,9bR)-9-chloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate;tert-butyl (3aR,9bR)-7,9-dichloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate?
tert-butyl (3aR,9bR)-9-chloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate;tert-butyl (3aR,9bR)-7,9-dichloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate has a molecular weight of 686.03 g/mol, XLogP of 7.21, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,9bR)-9-chloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate;tert-butyl (3aR,9bR)-7,9-dichloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate is sourced from PubChem (CID 160780395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).