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

C27H40FNO10S — CID 16659916

IUPACethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-hexylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCCCCCc1cc(F)ccc1NS(=O)(=O)C1CCC2(C=C1C(=O)OCC)OC(C(O)CO)C(C(O)CO)O2
InChIInChI=1S/C27H40FNO10S/c1-3-5-6-7-8-17-13-18(28)9-10-20(17)29-40(35,36)23-11-12-27(14-19(23)26(34)37-4-2)38-24(21(32)15-30)25(39-27)22(33)16-31/h9-10,13-14,21-25,29-33H,3-8,11-12,15-16H2,1-2H3
InChIKeyRVWIPBRDTQZMJJ-UHFFFAOYSA-N
MW589.68 g/mol
LogP1.53
Rot. Bonds14

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

ethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-hexylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (PubChem CID 16659916) has the molecular formula C27H40FNO10S and a molecular weight of 589.68 g/mol. Its IUPAC name is ethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-hexylphenyl)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-hexylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
PubChem CID16659916
Molecular FormulaC27H40FNO10S
Molecular Weight589.68 g/mol
Exact Mass589.24
IUPAC Nameethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-hexylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCCCCCc1cc(F)ccc1NS(=O)(=O)C1CCC2(C=C1C(=O)OCC)OC(C(O)CO)C(C(O)CO)O2
InChIInChI=1S/C27H40FNO10S/c1-3-5-6-7-8-17-13-18(28)9-10-20(17)29-40(35,36)23-11-12-27(14-19(23)26(34)37-4-2)38-24(21(32)15-30)25(39-27)22(33)16-31/h9-10,13-14,21-25,29-33H,3-8,11-12,15-16H2,1-2H3
InChIKeyRVWIPBRDTQZMJJ-UHFFFAOYSA-N
XLogP1.53
TPSA171.85 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.68
LogP ≤ 51.53
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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Related Compounds

CID 16659589
CID 16659589
CID 16659590
CID 16659590
CID 16659591
CID 16659591
CID 16659592
CID 16659592
CID 16659750
CID 16659750
CID 16659751
CID 16659751
CID 16659915
CID 16659915
CID 16659919
CID 16659919
CID 16659920
CID 16659920
CID 16660083
CID 16660083
CID 16660084
CID 16660084
CID 16660240
CID 16660240

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-hexylphenyl)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-hexylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (CID 16659916) is ethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-hexylphenyl)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-hexylphenyl)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-hexylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is CCCCCCc1cc(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-hexylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The InChIKey is RVWIPBRDTQZMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40FNO10S/c1-3-5-6-7-8-17-13-18(28)9-10-20(17)29-40(35,36)23-11-12-27(14-19(23)26(34)37-4-2)38-24(21(32)15-30)25(39-27)22(33)16-31/h9-10,13-14,21-25,29-33H,3-8,11-12,15-16H2,1-2H3.
What are the key properties of ethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-hexylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
ethyl 2,3-bis(1,2-dihydroxyethyl)-8-[(4-fluoro-2-hexylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate has a molecular weight of 589.68 g/mol, XLogP of 1.53, 14 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-hexylphenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is sourced from PubChem (CID 16659916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).