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

C29H44FNO10S — CID 16660243

IUPACethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-octylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCCCCCCCc1cc(F)ccc1NS(=O)(=O)C1CCC2(C=C1C(=O)OCC)OC(C(O)CO)C(C(O)CO)O2
InChIInChI=1S/C29H44FNO10S/c1-3-5-6-7-8-9-10-19-15-20(30)11-12-22(19)31-42(37,38)25-13-14-29(16-21(25)28(36)39-4-2)40-26(23(34)17-32)27(41-29)24(35)18-33/h11-12,15-16,23-27,31-35H,3-10,13-14,17-18H2,1-2H3
InChIKeyBEEPZSIDVBBJQL-UHFFFAOYSA-N
MW617.73 g/mol
LogP2.31
Rot. Bonds16

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

ethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-octylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (PubChem CID 16660243) has the molecular formula C29H44FNO10S and a molecular weight of 617.73 g/mol. Its IUPAC name is ethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-octylphenyl)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-octylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
PubChem CID16660243
Molecular FormulaC29H44FNO10S
Molecular Weight617.73 g/mol
Exact Mass617.27
IUPAC Nameethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-octylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCCCCCCCc1cc(F)ccc1NS(=O)(=O)C1CCC2(C=C1C(=O)OCC)OC(C(O)CO)C(C(O)CO)O2
InChIInChI=1S/C29H44FNO10S/c1-3-5-6-7-8-9-10-19-15-20(30)11-12-22(19)31-42(37,38)25-13-14-29(16-21(25)28(36)39-4-2)40-26(23(34)17-32)27(41-29)24(35)18-33/h11-12,15-16,23-27,31-35H,3-10,13-14,17-18H2,1-2H3
InChIKeyBEEPZSIDVBBJQL-UHFFFAOYSA-N
XLogP2.31
TPSA171.85 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.73
LogP ≤ 52.31
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-octylphenyl)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-octylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (CID 16660243) is ethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-octylphenyl)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-octylphenyl)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-octylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is CCCCCCCCc1cc(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-octylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The InChIKey is BEEPZSIDVBBJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44FNO10S/c1-3-5-6-7-8-9-10-19-15-20(30)11-12-22(19)31-42(37,38)25-13-14-29(16-21(25)28(36)39-4-2)40-26(23(34)17-32)27(41-29)24(35)18-33/h11-12,15-16,23-27,31-35H,3-10,13-14,17-18H2,1-2H3.
What are the key properties of ethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-octylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
ethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-octylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate has a molecular weight of 617.73 g/mol, XLogP of 2.31, 16 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-octylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is sourced from PubChem (CID 16660243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).