methyl 2-[(1R,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate

C21H23NO7S — CID 46904228

IUPACmethyl 2-[(1R,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1
InChIInChI=1S/C21H23NO7S/c1-27-20(24)11-14-10-17-16-9-13(22-30(25,26)15-5-3-2-4-6-15)7-8-18(16)29-21(17)19(12-23)28-14/h2-9,14,17,19,21-23H,10-12H2,1H3/t14-,17+,19+,21-/m0/s1
InChIKeyNPRGNJUPYHXXCW-IBRSFNOQSA-N
MW433.48 g/mol
LogP2.04
Rot. Bonds6

About methyl 2-[(1R,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate

methyl 2-[(1R,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate (PubChem CID 46904228) has the molecular formula C21H23NO7S and a molecular weight of 433.48 g/mol. Its IUPAC name is methyl 2-[(1R,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
PubChem CID46904228
Molecular FormulaC21H23NO7S
Molecular Weight433.48 g/mol
Exact Mass433.12
IUPAC Namemethyl 2-[(1R,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1
InChIInChI=1S/C21H23NO7S/c1-27-20(24)11-14-10-17-16-9-13(22-30(25,26)15-5-3-2-4-6-15)7-8-18(16)29-21(17)19(12-23)28-14/h2-9,14,17,19,21-23H,10-12H2,1H3/t14-,17+,19+,21-/m0/s1
InChIKeyNPRGNJUPYHXXCW-IBRSFNOQSA-N
XLogP2.04
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(1R,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(1R,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate (CID 46904228) is methyl 2-[(1R,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(1R,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate is COC(=O)C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1.
What is the InChIKey of methyl 2-[(1R,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?
The InChIKey is NPRGNJUPYHXXCW-IBRSFNOQSA-N. The full InChI is InChI=1S/C21H23NO7S/c1-27-20(24)11-14-10-17-16-9-13(22-30(25,26)15-5-3-2-4-6-15)7-8-18(16)29-21(17)19(12-23)28-14/h2-9,14,17,19,21-23H,10-12H2,1H3/t14-,17+,19+,21-/m0/s1.
What are the key properties of methyl 2-[(1R,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?
methyl 2-[(1R,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate has a molecular weight of 433.48 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate is sourced from PubChem (CID 46904228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).