(2R,3R)-2,3-bis(acetyloxymethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-ethyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid

C23H27ClFNO10S — CID 67190768

IUPAC(2R,3R)-2,3-bis(acetyloxymethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-ethyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
SMILESCC[C@]1(COC(C)=O)OC2(C=C(C(=O)O)C(S(=O)(=O)Nc3ccc(F)cc3Cl)CC2)O[C@@H]1COC(C)=O
InChIInChI=1S/C23H27ClFNO10S/c1-4-22(12-34-14(3)28)20(11-33-13(2)27)35-23(36-22)8-7-19(16(10-23)21(29)30)37(31,32)26-18-6-5-15(25)9-17(18)24/h5-6,9-10,19-20,26H,4,7-8,11-12H2,1-3H3,(H,29,30)/t19?,20-,22-,23?/m1/s1
InChIKeySAQKWKKGVHLNLX-QXLPQFPDSA-N
MW563.98 g/mol
LogP2.78
Rot. Bonds9

About (2R,3R)-2,3-bis(acetyloxymethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-ethyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid

(2R,3R)-2,3-bis(acetyloxymethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-ethyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid (PubChem CID 67190768) has the molecular formula C23H27ClFNO10S and a molecular weight of 563.98 g/mol. Its IUPAC name is (2R,3R)-2,3-bis(acetyloxymethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-ethyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-bis(acetyloxymethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-ethyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
PubChem CID67190768
Molecular FormulaC23H27ClFNO10S
Molecular Weight563.98 g/mol
Exact Mass563.10
IUPAC Name(2R,3R)-2,3-bis(acetyloxymethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-ethyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
SMILESCC[C@]1(COC(C)=O)OC2(C=C(C(=O)O)C(S(=O)(=O)Nc3ccc(F)cc3Cl)CC2)O[C@@H]1COC(C)=O
InChIInChI=1S/C23H27ClFNO10S/c1-4-22(12-34-14(3)28)20(11-33-13(2)27)35-23(36-22)8-7-19(16(10-23)21(29)30)37(31,32)26-18-6-5-15(25)9-17(18)24/h5-6,9-10,19-20,26H,4,7-8,11-12H2,1-3H3,(H,29,30)/t19?,20-,22-,23?/m1/s1
InChIKeySAQKWKKGVHLNLX-QXLPQFPDSA-N
XLogP2.78
TPSA154.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.98
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R,3R)-2,3-bis(acetyloxymethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-ethyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid with MolForge

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Related Compounds

(2R,3R)-8-[(2,4-difluorophenyl)sulfamoyl]-3-ethyl-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
CID 67191024
(2R,3R)-8-[(2-bromo-4-fluorophenyl)sulfamoyl]-3-ethyl-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
CID 67190344
ethyl 2,3-bis(1-amino-2-oxopropyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 67193961
ethyl 3-(2-bromoethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 67193157
9-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,5-dithiaspiro[5.5]undec-10-ene-10-carboxylic acid
CID 89267732
8-[(2-fluoro-5-methylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
CID 123758899
(2S,3S)-8-[(4-fluoro-2-heptylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
CID 68927802
ethyl 8-[(2,4-difluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 16661983
ethyl (6S)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 11545031
8-[(2-butylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
CID 123515153
ethyl 6-[(2-chloro-4-fluorophenyl)sulfamoyl]-2,3,3,4,4-pentadeuteriocyclohexene-1-carboxylate
CID 25206439
8-(phenylsulfamoyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
CID 71094175

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-bis(acetyloxymethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-ethyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?
The IUPAC name of (2R,3R)-2,3-bis(acetyloxymethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-ethyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid (CID 67190768) is (2R,3R)-2,3-bis(acetyloxymethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-ethyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid.
What is the SMILES notation for (2R,3R)-2,3-bis(acetyloxymethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-ethyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?
The canonical SMILES for (2R,3R)-2,3-bis(acetyloxymethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-ethyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid is CC[C@]1(COC(C)=O)OC2(C=C(C(=O)O)C(S(=O)(=O)Nc3ccc(F)cc3Cl)CC2)O[C@@H]1COC(C)=O.
What is the InChIKey of (2R,3R)-2,3-bis(acetyloxymethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-ethyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?
The InChIKey is SAQKWKKGVHLNLX-QXLPQFPDSA-N. The full InChI is InChI=1S/C23H27ClFNO10S/c1-4-22(12-34-14(3)28)20(11-33-13(2)27)35-23(36-22)8-7-19(16(10-23)21(29)30)37(31,32)26-18-6-5-15(25)9-17(18)24/h5-6,9-10,19-20,26H,4,7-8,11-12H2,1-3H3,(H,29,30)/t19?,20-,22-,23?/m1/s1.
What are the key properties of (2R,3R)-2,3-bis(acetyloxymethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-ethyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?
(2R,3R)-2,3-bis(acetyloxymethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-ethyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid has a molecular weight of 563.98 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-bis(acetyloxymethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-3-ethyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid is sourced from PubChem (CID 67190768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).