sodium 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-oxobutanoate

C24H31NaO10S — CID 23698340

IUPACsodium 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-oxobutanoate
SMILESCC[C@]1(C)OC2(OCC(COC(=O)CCC(=O)[O-])O2)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1.[Na+]
InChIInChI=1S/C24H32O10S.Na/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);/q;+1/p-1/t17?,23-,24?;/m0./s1
InChIKeyUUKDCPCXDOJEBH-DSVBECEZSA-M
MW534.56 g/mol
LogP-1.43
Rot. Bonds10

About sodium 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-oxobutanoate

sodium 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-oxobutanoate (PubChem CID 23698340) has the molecular formula C24H31NaO10S and a molecular weight of 534.56 g/mol. Its IUPAC name is sodium 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-oxobutanoate.

Molecular Properties

Compound Namesodium 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-oxobutanoate
PubChem CID23698340
Molecular FormulaC24H31NaO10S
Molecular Weight534.56 g/mol
Exact Mass534.15
IUPAC Namesodium 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-oxobutanoate
SMILESCC[C@]1(C)OC2(OCC(COC(=O)CCC(=O)[O-])O2)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1.[Na+]
InChIInChI=1S/C24H32O10S.Na/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);/q;+1/p-1/t17?,23-,24?;/m0./s1
InChIKeyUUKDCPCXDOJEBH-DSVBECEZSA-M
XLogP-1.43
TPSA137.49 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 5-1.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze sodium 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-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 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-oxobutanoate?
The IUPAC name of sodium 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-oxobutanoate (CID 23698340) is sodium 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-oxobutanoate.
What is the SMILES notation for sodium 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-oxobutanoate?
The canonical SMILES for sodium 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-oxobutanoate is CC[C@]1(C)OC2(OCC(COC(=O)CCC(=O)[O-])O2)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1.[Na+].
What is the InChIKey of sodium 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-oxobutanoate?
The InChIKey is UUKDCPCXDOJEBH-DSVBECEZSA-M. The full InChI is InChI=1S/C24H32O10S.Na/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);/q;+1/p-1/t17?,23-,24?;/m0./s1.
What are the key properties of sodium 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-oxobutanoate?
sodium 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-oxobutanoate has a molecular weight of 534.56 g/mol, XLogP of -1.43, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 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-oxobutanoate is sourced from PubChem (CID 23698340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).