[(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone

C19H19NO5S — CID 133124753

IUPAC[(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone
SMILESO=C(c1scc2c1OCCO2)N1C[C@H]2c3ccccc3OC[C@@]2(CO)C1
InChIInChI=1S/C19H19NO5S/c21-10-19-9-20(7-13(19)12-3-1-2-4-14(12)25-11-19)18(22)17-16-15(8-26-17)23-5-6-24-16/h1-4,8,13,21H,5-7,9-11H2/t13-,19-/m0/s1
InChIKeyKUBSOOZDDGGZLI-DJJJIMSYSA-N
MW373.43 g/mol
LogP2.13
Rot. Bonds2

About [(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone

[(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone (PubChem CID 133124753) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is [(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone
PubChem CID133124753
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name[(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone
SMILESO=C(c1scc2c1OCCO2)N1C[C@H]2c3ccccc3OC[C@@]2(CO)C1
InChIInChI=1S/C19H19NO5S/c21-10-19-9-20(7-13(19)12-3-1-2-4-14(12)25-11-19)18(22)17-16-15(8-26-17)23-5-6-24-16/h1-4,8,13,21H,5-7,9-11H2/t13-,19-/m0/s1
InChIKeyKUBSOOZDDGGZLI-DJJJIMSYSA-N
XLogP2.13
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone with MolForge

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Related Compounds

[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(4-morpholin-4-ylphenyl)methanone
CID 72857541
1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-4-thiophen-2-ylbutan-1-one
CID 72849704
4-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-2-carbonyl]-2H-isoquinolin-1-one
CID 72900205
1-[(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one
CID 133135491
1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 72873934
[3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(5-fluoro-1,3-dimethylindol-2-yl)methanone
CID 156606632
2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl-(3-pyridin-2-ylazetidin-1-yl)methanone
CID 56883935
1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 72910691
[(3aS,9bS)-2-cyclohexyl-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
CID 72936985
1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 72912517
[(3R)-1-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 125173093
[(3aS,9bS)-2-[(3,5-dichloro-4-pyridinyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
CID 72905936

Frequently Asked Questions

What is the IUPAC name of [(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone?
The IUPAC name of [(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone (CID 133124753) is [(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone.
What is the SMILES notation for [(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone?
The canonical SMILES for [(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone is O=C(c1scc2c1OCCO2)N1C[C@H]2c3ccccc3OC[C@@]2(CO)C1.
What is the InChIKey of [(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone?
The InChIKey is KUBSOOZDDGGZLI-DJJJIMSYSA-N. The full InChI is InChI=1S/C19H19NO5S/c21-10-19-9-20(7-13(19)12-3-1-2-4-14(12)25-11-19)18(22)17-16-15(8-26-17)23-5-6-24-16/h1-4,8,13,21H,5-7,9-11H2/t13-,19-/m0/s1.
What are the key properties of [(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone?
[(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone has a molecular weight of 373.43 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone is sourced from PubChem (CID 133124753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).