sodium 2-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetate

C25H29NaO6S — CID 67944123

IUPACsodium 2-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetate
SMILESCCCc1c(OCCCSc2ccc3c(c2)CC(CC(=O)[O-])C3O)ccc(C(C)=O)c1O.[Na+]
InChIInChI=1S/C25H30O6S.Na/c1-3-5-21-22(9-8-19(15(2)26)25(21)30)31-10-4-11-32-18-6-7-20-16(13-18)12-17(24(20)29)14-23(27)28;/h6-9,13,17,24,29-30H,3-5,10-12,14H2,1-2H3,(H,27,28);/q;+1/p-1
InChIKeyKEQFZUFOKYMVAV-UHFFFAOYSA-M
MW480.56 g/mol
LogP0.46
Rot. Bonds11

About sodium 2-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetate

sodium 2-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetate (PubChem CID 67944123) has the molecular formula C25H29NaO6S and a molecular weight of 480.56 g/mol. Its IUPAC name is sodium 2-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetate.

Molecular Properties

Compound Namesodium 2-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetate
PubChem CID67944123
Molecular FormulaC25H29NaO6S
Molecular Weight480.56 g/mol
Exact Mass480.16
IUPAC Namesodium 2-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetate
SMILESCCCc1c(OCCCSc2ccc3c(c2)CC(CC(=O)[O-])C3O)ccc(C(C)=O)c1O.[Na+]
InChIInChI=1S/C25H30O6S.Na/c1-3-5-21-22(9-8-19(15(2)26)25(21)30)31-10-4-11-32-18-6-7-20-16(13-18)12-17(24(20)29)14-23(27)28;/h6-9,13,17,24,29-30H,3-5,10-12,14H2,1-2H3,(H,27,28);/q;+1/p-1
InChIKeyKEQFZUFOKYMVAV-UHFFFAOYSA-M
XLogP0.46
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze sodium 2-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetate with MolForge

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Related Compounds

sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-fluorophenyl]-4-hydroxy-3,3-dimethylbutanoate
CID 67916628
1-[2-hydroxy-3-propyl-4-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]phenyl]ethanone
CID 14723563
7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 14329761
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
disodium;bis(4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-3-methyl-4-(2H-tetrazol-5-ylmethylsulfanyl)butanoate);hydrate
CID 160566020
1-[2-hydroxy-4-[3-(2-nitrophenoxy)propoxy]-3-propylphenyl]ethanone
CID 19851997
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
1-[2-hydroxy-4-[3-[4-(1-hydroxyethyl)-3-methyl-2-propylphenoxy]propylsulfanyl]-3-propylphenyl]ethanone
CID 59434159
1-[2-hydroxy-3-propyl-4-[2-[4-(2H-tetrazol-5-yl)phenyl]sulfanylethoxy]phenyl]ethanone
CID 13295527
1-[2-hydroxy-4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-propylphenyl]ethanone
CID 94036703
2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
CID 13389154
2-[4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]sulfanylphenyl]acetic acid
CID 18365036

Frequently Asked Questions

What is the IUPAC name of sodium 2-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetate?
The IUPAC name of sodium 2-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetate (CID 67944123) is sodium 2-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetate.
What is the SMILES notation for sodium 2-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetate?
The canonical SMILES for sodium 2-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetate is CCCc1c(OCCCSc2ccc3c(c2)CC(CC(=O)[O-])C3O)ccc(C(C)=O)c1O.[Na+].
What is the InChIKey of sodium 2-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetate?
The InChIKey is KEQFZUFOKYMVAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H30O6S.Na/c1-3-5-21-22(9-8-19(15(2)26)25(21)30)31-10-4-11-32-18-6-7-20-16(13-18)12-17(24(20)29)14-23(27)28;/h6-9,13,17,24,29-30H,3-5,10-12,14H2,1-2H3,(H,27,28);/q;+1/p-1.
What are the key properties of sodium 2-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetate?
sodium 2-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetate has a molecular weight of 480.56 g/mol, XLogP of 0.46, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetate is sourced from PubChem (CID 67944123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).