2-[[2-hydroxy-1-(pentylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid

C18H25NO7S — CID 54383314

IUPAC2-[[2-hydroxy-1-(pentylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
SMILESCCCCCS(=O)(=O)NC1C(O)CC2Oc3c(OCC(=O)O)cccc3C21
InChIInChI=1S/C18H25NO7S/c1-2-3-4-8-27(23,24)19-17-12(20)9-14-16(17)11-6-5-7-13(18(11)26-14)25-10-15(21)22/h5-7,12,14,16-17,19-20H,2-4,8-10H2,1H3,(H,21,22)
InChIKeyVBMFHCDKFUNZQP-UHFFFAOYSA-N
MW399.47 g/mol
LogP1.24
Rot. Bonds9

About 2-[[2-hydroxy-1-(pentylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid

2-[[2-hydroxy-1-(pentylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid (PubChem CID 54383314) has the molecular formula C18H25NO7S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[[2-hydroxy-1-(pentylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[2-hydroxy-1-(pentylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
PubChem CID54383314
Molecular FormulaC18H25NO7S
Molecular Weight399.47 g/mol
Exact Mass399.14
IUPAC Name2-[[2-hydroxy-1-(pentylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid
SMILESCCCCCS(=O)(=O)NC1C(O)CC2Oc3c(OCC(=O)O)cccc3C21
InChIInChI=1S/C18H25NO7S/c1-2-3-4-8-27(23,24)19-17-12(20)9-14-16(17)11-6-5-7-13(18(11)26-14)25-10-15(21)22/h5-7,12,14,16-17,19-20H,2-4,8-10H2,1H3,(H,21,22)
InChIKeyVBMFHCDKFUNZQP-UHFFFAOYSA-N
XLogP1.24
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-1-(pentylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[2-hydroxy-1-(pentylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid (CID 54383314) is 2-[[2-hydroxy-1-(pentylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[2-hydroxy-1-(pentylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[2-hydroxy-1-(pentylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid is CCCCCS(=O)(=O)NC1C(O)CC2Oc3c(OCC(=O)O)cccc3C21.
What is the InChIKey of 2-[[2-hydroxy-1-(pentylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
The InChIKey is VBMFHCDKFUNZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO7S/c1-2-3-4-8-27(23,24)19-17-12(20)9-14-16(17)11-6-5-7-13(18(11)26-14)25-10-15(21)22/h5-7,12,14,16-17,19-20H,2-4,8-10H2,1H3,(H,21,22).
What are the key properties of 2-[[2-hydroxy-1-(pentylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid?
2-[[2-hydroxy-1-(pentylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid has a molecular weight of 399.47 g/mol, XLogP of 1.24, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-1-(pentylsulfonylamino)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]oxy]acetic acid is sourced from PubChem (CID 54383314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).