methyl (1S,2S,3aR,8bS)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylate

C19H19NO6S — CID 139903794

IUPACmethyl (1S,2S,3aR,8bS)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylate
SMILESCOC(=O)c1cccc2c1O[C@@H]1C[C@H](O)[C@@H](NS(=O)(=O)c3ccccc3)[C@H]21
InChIInChI=1S/C19H19NO6S/c1-25-19(22)13-9-5-8-12-16-15(26-18(12)13)10-14(21)17(16)20-27(23,24)11-6-3-2-4-7-11/h2-9,14-17,20-21H,10H2,1H3/t14-,15+,16+,17+/m0/s1
InChIKeyKMAPRAYIASUMFS-YLFCFFPRSA-N
MW389.43 g/mol
LogP1.43
Rot. Bonds4

About methyl (1S,2S,3aR,8bS)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylate

methyl (1S,2S,3aR,8bS)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylate (PubChem CID 139903794) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is methyl (1S,2S,3aR,8bS)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3aR,8bS)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylate
PubChem CID139903794
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Namemethyl (1S,2S,3aR,8bS)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylate
SMILESCOC(=O)c1cccc2c1O[C@@H]1C[C@H](O)[C@@H](NS(=O)(=O)c3ccccc3)[C@H]21
InChIInChI=1S/C19H19NO6S/c1-25-19(22)13-9-5-8-12-16-15(26-18(12)13)10-14(21)17(16)20-27(23,24)11-6-3-2-4-7-11/h2-9,14-17,20-21H,10H2,1H3/t14-,15+,16+,17+/m0/s1
InChIKeyKMAPRAYIASUMFS-YLFCFFPRSA-N
XLogP1.43
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3aR,8bS)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylate?
The IUPAC name of methyl (1S,2S,3aR,8bS)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylate (CID 139903794) is methyl (1S,2S,3aR,8bS)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylate.
What is the SMILES notation for methyl (1S,2S,3aR,8bS)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylate?
The canonical SMILES for methyl (1S,2S,3aR,8bS)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylate is COC(=O)c1cccc2c1O[C@@H]1C[C@H](O)[C@@H](NS(=O)(=O)c3ccccc3)[C@H]21.
What is the InChIKey of methyl (1S,2S,3aR,8bS)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylate?
The InChIKey is KMAPRAYIASUMFS-YLFCFFPRSA-N. The full InChI is InChI=1S/C19H19NO6S/c1-25-19(22)13-9-5-8-12-16-15(26-18(12)13)10-14(21)17(16)20-27(23,24)11-6-3-2-4-7-11/h2-9,14-17,20-21H,10H2,1H3/t14-,15+,16+,17+/m0/s1.
What are the key properties of methyl (1S,2S,3aR,8bS)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylate?
methyl (1S,2S,3aR,8bS)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylate has a molecular weight of 389.43 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3aR,8bS)-1-(benzenesulfonamido)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carboxylate is sourced from PubChem (CID 139903794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).