4-[[(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methoxy]-4-oxobutanoic acid

C24H32O10S — CID 11584623

IUPAC4-[[(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methoxy]-4-oxobutanoic acid
SMILESCC[C@]1(C)OC2(OCC(COC(=O)CCC(=O)O)O2)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H32O10S/c1-6-23(4)21(16-7-9-18(10-8-16)35(5,28)29)22(32-15(2)3)24(34-23)31-14-17(33-24)13-30-20(27)12-11-19(25)26/h7-10,15,17H,6,11-14H2,1-5H3,(H,25,26)/t17?,23-,24?/m0/s1
InChIKeyMMJRNEITZCOUML-JXKJCSFESA-N
MW512.58 g/mol
LogP2.90
Rot. Bonds10

About 4-[[(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methoxy]-4-oxobutanoic acid

4-[[(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methoxy]-4-oxobutanoic acid (PubChem CID 11584623) has the molecular formula C24H32O10S and a molecular weight of 512.58 g/mol. Its IUPAC name is 4-[[(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methoxy]-4-oxobutanoic acid
PubChem CID11584623
Molecular FormulaC24H32O10S
Molecular Weight512.58 g/mol
Exact Mass512.17
IUPAC Name4-[[(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methoxy]-4-oxobutanoic acid
SMILESCC[C@]1(C)OC2(OCC(COC(=O)CCC(=O)O)O2)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H32O10S/c1-6-23(4)21(16-7-9-18(10-8-16)35(5,28)29)22(32-15(2)3)24(34-23)31-14-17(33-24)13-30-20(27)12-11-19(25)26/h7-10,15,17H,6,11-14H2,1-5H3,(H,25,26)/t17?,23-,24?/m0/s1
InChIKeyMMJRNEITZCOUML-JXKJCSFESA-N
XLogP2.90
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[[(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methoxy]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methoxy]-4-oxobutanoic acid (CID 11584623) is 4-[[(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methoxy]-4-oxobutanoic acid is CC[C@]1(C)OC2(OCC(COC(=O)CCC(=O)O)O2)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-[[(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is MMJRNEITZCOUML-JXKJCSFESA-N. The full InChI is InChI=1S/C24H32O10S/c1-6-23(4)21(16-7-9-18(10-8-16)35(5,28)29)22(32-15(2)3)24(34-23)31-14-17(33-24)13-30-20(27)12-11-19(25)26/h7-10,15,17H,6,11-14H2,1-5H3,(H,25,26)/t17?,23-,24?/m0/s1.
What are the key properties of 4-[[(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methoxy]-4-oxobutanoic acid?
4-[[(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 512.58 g/mol, XLogP of 2.90, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7S)-7-ethyl-7-methyl-8-(4-methylsulfonylphenyl)-9-propan-2-yloxy-1,4,6-trioxaspiro[4.4]non-8-en-3-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 11584623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).