ethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-pentylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate

C26H38FNO10S — CID 16660241

IUPACethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-pentylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCCCCc1cc(F)ccc1NS(=O)(=O)C1CCC2(C=C1C(=O)OCC)OC(C(O)CO)C(C(O)CO)O2
InChIInChI=1S/C26H38FNO10S/c1-3-5-6-7-16-12-17(27)8-9-19(16)28-39(34,35)22-10-11-26(13-18(22)25(33)36-4-2)37-23(20(31)14-29)24(38-26)21(32)15-30/h8-9,12-13,20-24,28-32H,3-7,10-11,14-15H2,1-2H3
InChIKeySYYMVRDPGMJNAJ-UHFFFAOYSA-N
MW575.65 g/mol
LogP1.14
Rot. Bonds13

About ethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-pentylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate

ethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-pentylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (PubChem CID 16660241) has the molecular formula C26H38FNO10S and a molecular weight of 575.65 g/mol. Its IUPAC name is ethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-pentylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-pentylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
PubChem CID16660241
Molecular FormulaC26H38FNO10S
Molecular Weight575.65 g/mol
Exact Mass575.22
IUPAC Nameethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-pentylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCCCCc1cc(F)ccc1NS(=O)(=O)C1CCC2(C=C1C(=O)OCC)OC(C(O)CO)C(C(O)CO)O2
InChIInChI=1S/C26H38FNO10S/c1-3-5-6-7-16-12-17(27)8-9-19(16)28-39(34,35)22-10-11-26(13-18(22)25(33)36-4-2)37-23(20(31)14-29)24(38-26)21(32)15-30/h8-9,12-13,20-24,28-32H,3-7,10-11,14-15H2,1-2H3
InChIKeySYYMVRDPGMJNAJ-UHFFFAOYSA-N
XLogP1.14
TPSA171.85 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.65
LogP ≤ 51.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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 ethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-pentylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The IUPAC name of ethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-pentylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (CID 16660241) is ethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-pentylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.
What is the SMILES notation for ethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-pentylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The canonical SMILES for ethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-pentylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is CCCCCc1cc(F)ccc1NS(=O)(=O)C1CCC2(C=C1C(=O)OCC)OC(C(O)CO)C(C(O)CO)O2.
What is the InChIKey of ethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-pentylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The InChIKey is SYYMVRDPGMJNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38FNO10S/c1-3-5-6-7-16-12-17(27)8-9-19(16)28-39(34,35)22-10-11-26(13-18(22)25(33)36-4-2)37-23(20(31)14-29)24(38-26)21(32)15-30/h8-9,12-13,20-24,28-32H,3-7,10-11,14-15H2,1-2H3.
What are the key properties of ethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-pentylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
ethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-pentylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate has a molecular weight of 575.65 g/mol, XLogP of 1.14, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-pentylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is sourced from PubChem (CID 16660241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).