(2S,3S,3aR,9bR)-2,3-diphenyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-b]pyrrol-1-ium

C23H22NO+ — CID 11896518

IUPAC(2S,3S,3aR,9bR)-2,3-diphenyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-b]pyrrol-1-ium
SMILESc1ccc([C@@H]2[C@H]3COc4ccccc4[C@@H]3[NH2+][C@@H]2c2ccccc2)cc1
InChIInChI=1S/C23H21NO/c1-3-9-16(10-4-1)21-19-15-25-20-14-8-7-13-18(20)23(19)24-22(21)17-11-5-2-6-12-17/h1-14,19,21-24H,15H2/p+1/t19-,21-,22-,23+/m1/s1
InChIKeyRCYAVNHQXWBEAI-ADHNFCLRSA-O
MW328.44 g/mol
LogP3.84
Rot. Bonds2

About (2S,3S,3aR,9bR)-2,3-diphenyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-b]pyrrol-1-ium

(2S,3S,3aR,9bR)-2,3-diphenyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-b]pyrrol-1-ium (PubChem CID 11896518) has the molecular formula C23H22NO+ and a molecular weight of 328.44 g/mol. Its IUPAC name is (2S,3S,3aR,9bR)-2,3-diphenyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-b]pyrrol-1-ium.

Molecular Properties

Compound Name(2S,3S,3aR,9bR)-2,3-diphenyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-b]pyrrol-1-ium
PubChem CID11896518
Molecular FormulaC23H22NO+
Molecular Weight328.44 g/mol
Exact Mass328.17
IUPAC Name(2S,3S,3aR,9bR)-2,3-diphenyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-b]pyrrol-1-ium
SMILESc1ccc([C@@H]2[C@H]3COc4ccccc4[C@@H]3[NH2+][C@@H]2c2ccccc2)cc1
InChIInChI=1S/C23H21NO/c1-3-9-16(10-4-1)21-19-15-25-20-14-8-7-13-18(20)23(19)24-22(21)17-11-5-2-6-12-17/h1-14,19,21-24H,15H2/p+1/t19-,21-,22-,23+/m1/s1
InChIKeyRCYAVNHQXWBEAI-ADHNFCLRSA-O
XLogP3.84
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aR,9bR)-2,3-diphenyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-b]pyrrol-1-ium?
The IUPAC name of (2S,3S,3aR,9bR)-2,3-diphenyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-b]pyrrol-1-ium (CID 11896518) is (2S,3S,3aR,9bR)-2,3-diphenyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-b]pyrrol-1-ium.
What is the SMILES notation for (2S,3S,3aR,9bR)-2,3-diphenyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-b]pyrrol-1-ium?
The canonical SMILES for (2S,3S,3aR,9bR)-2,3-diphenyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-b]pyrrol-1-ium is c1ccc([C@@H]2[C@H]3COc4ccccc4[C@@H]3[NH2+][C@@H]2c2ccccc2)cc1.
What is the InChIKey of (2S,3S,3aR,9bR)-2,3-diphenyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-b]pyrrol-1-ium?
The InChIKey is RCYAVNHQXWBEAI-ADHNFCLRSA-O. The full InChI is InChI=1S/C23H21NO/c1-3-9-16(10-4-1)21-19-15-25-20-14-8-7-13-18(20)23(19)24-22(21)17-11-5-2-6-12-17/h1-14,19,21-24H,15H2/p+1/t19-,21-,22-,23+/m1/s1.
What are the key properties of (2S,3S,3aR,9bR)-2,3-diphenyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-b]pyrrol-1-ium?
(2S,3S,3aR,9bR)-2,3-diphenyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-b]pyrrol-1-ium has a molecular weight of 328.44 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,3aR,9bR)-2,3-diphenyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-b]pyrrol-1-ium is sourced from PubChem (CID 11896518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).