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

C28H42FNO10S — CID 16659920

IUPACethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-heptylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCCCCCCc1cc(F)ccc1NS(=O)(=O)C1CCC2(C=C1C(=O)OCC)OC(C(O)CO)C(C(O)CO)O2
InChIInChI=1S/C28H42FNO10S/c1-3-5-6-7-8-9-18-14-19(29)10-11-21(18)30-41(36,37)24-12-13-28(15-20(24)27(35)38-4-2)39-25(22(33)16-31)26(40-28)23(34)17-32/h10-11,14-15,22-26,30-34H,3-9,12-13,16-17H2,1-2H3
InChIKeyHVZLLJOXZXXTMA-UHFFFAOYSA-N
MW603.71 g/mol
LogP1.92
Rot. Bonds15

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

ethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-heptylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (PubChem CID 16659920) has the molecular formula C28H42FNO10S and a molecular weight of 603.71 g/mol. Its IUPAC name is ethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-heptylphenyl)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-heptylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
PubChem CID16659920
Molecular FormulaC28H42FNO10S
Molecular Weight603.71 g/mol
Exact Mass603.25
IUPAC Nameethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-heptylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCCCCCCc1cc(F)ccc1NS(=O)(=O)C1CCC2(C=C1C(=O)OCC)OC(C(O)CO)C(C(O)CO)O2
InChIInChI=1S/C28H42FNO10S/c1-3-5-6-7-8-9-18-14-19(29)10-11-21(18)30-41(36,37)24-12-13-28(15-20(24)27(35)38-4-2)39-25(22(33)16-31)26(40-28)23(34)17-32/h10-11,14-15,22-26,30-34H,3-9,12-13,16-17H2,1-2H3
InChIKeyHVZLLJOXZXXTMA-UHFFFAOYSA-N
XLogP1.92
TPSA171.85 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.71
LogP ≤ 51.92
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-heptylphenyl)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-heptylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (CID 16659920) is ethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-heptylphenyl)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-heptylphenyl)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-heptylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is CCCCCCCc1cc(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-heptylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The InChIKey is HVZLLJOXZXXTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42FNO10S/c1-3-5-6-7-8-9-18-14-19(29)10-11-21(18)30-41(36,37)24-12-13-28(15-20(24)27(35)38-4-2)39-25(22(33)16-31)26(40-28)23(34)17-32/h10-11,14-15,22-26,30-34H,3-9,12-13,16-17H2,1-2H3.
What are the key properties of ethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-heptylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
ethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-heptylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate has a molecular weight of 603.71 g/mol, XLogP of 1.92, 15 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-heptylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is sourced from PubChem (CID 16659920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).