potassium 4-[[1-(3-carboxypropanoyloxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-4-oxobutanoate

C28H35KO10 — CID 163331249

IUPACpotassium 4-[[1-(3-carboxypropanoyloxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-4-oxobutanoate
SMILESC=C1CCC2C(C)(COC(=O)CCC(=O)O)C(OC(=O)CCC(=O)[O-])CCC2(C)C1/C=C/C1=CCOC1=O.[K+]
InChIInChI=1S/C28H36O10.K/c1-17-4-7-20-27(2,19(17)6-5-18-13-15-36-26(18)35)14-12-21(38-25(34)11-9-23(31)32)28(20,3)16-37-24(33)10-8-22(29)30;/h5-6,13,19-21H,1,4,7-12,14-16H2,2-3H3,(H,29,30)(H,31,32);/q;+1/p-1/b6-5+;
InChIKeyASSFASHREXZFDB-IPZCTEOASA-M
MW570.68 g/mol
LogP-0.73
Rot. Bonds11

About potassium 4-[[1-(3-carboxypropanoyloxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-4-oxobutanoate

potassium 4-[[1-(3-carboxypropanoyloxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-4-oxobutanoate (PubChem CID 163331249) has the molecular formula C28H35KO10 and a molecular weight of 570.68 g/mol. Its IUPAC name is potassium 4-[[1-(3-carboxypropanoyloxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-4-oxobutanoate.

Molecular Properties

Compound Namepotassium 4-[[1-(3-carboxypropanoyloxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-4-oxobutanoate
PubChem CID163331249
Molecular FormulaC28H35KO10
Molecular Weight570.68 g/mol
Exact Mass570.19
IUPAC Namepotassium 4-[[1-(3-carboxypropanoyloxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-4-oxobutanoate
SMILESC=C1CCC2C(C)(COC(=O)CCC(=O)O)C(OC(=O)CCC(=O)[O-])CCC2(C)C1/C=C/C1=CCOC1=O.[K+]
InChIInChI=1S/C28H36O10.K/c1-17-4-7-20-27(2,19(17)6-5-18-13-15-36-26(18)35)14-12-21(38-25(34)11-9-23(31)32)28(20,3)16-37-24(33)10-8-22(29)30;/h5-6,13,19-21H,1,4,7-12,14-16H2,2-3H3,(H,29,30)(H,31,32);/q;+1/p-1/b6-5+;
InChIKeyASSFASHREXZFDB-IPZCTEOASA-M
XLogP-0.73
TPSA156.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.68
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze potassium 4-[[1-(3-carboxypropanoyloxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-4-oxobutanoate with MolForge

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Related Compounds

6-[(1S,2R,4aR,5R)-2-(3-carboxypropanoyloxy)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-oxohexanoic acid
CID 44601145
[(1R,2R,4aR,5R)-2-acetyloxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
CID 86578441
4-O-[[(1R,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] butanedioate
CID 132535032
4-[(E)-2-[(1R,5R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 24957529
1-O-[(1R,2R,4aR,5R)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 4-O-[4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl] butanedioate
CID 171350231
[(1R,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 90676578
[(1R,2R,4aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-phosphonooxybenzoate
CID 57329155
2-O-[[(1R,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate
CID 71712587
4-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 16733738
[(2R,3S,4S,5R,6R)-6-[[(1R,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 101199246
4-[(E)-2-[(1R,5R,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 10458438
4-[(E)-2-[(1R,4aS,5R,6R,8aR)-5-[[(4-bromophenyl)methylamino]methyl]-6-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 164611508

Frequently Asked Questions

What is the IUPAC name of potassium 4-[[1-(3-carboxypropanoyloxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-4-oxobutanoate?
The IUPAC name of potassium 4-[[1-(3-carboxypropanoyloxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-4-oxobutanoate (CID 163331249) is potassium 4-[[1-(3-carboxypropanoyloxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-4-oxobutanoate.
What is the SMILES notation for potassium 4-[[1-(3-carboxypropanoyloxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-4-oxobutanoate?
The canonical SMILES for potassium 4-[[1-(3-carboxypropanoyloxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-4-oxobutanoate is C=C1CCC2C(C)(COC(=O)CCC(=O)O)C(OC(=O)CCC(=O)[O-])CCC2(C)C1/C=C/C1=CCOC1=O.[K+].
What is the InChIKey of potassium 4-[[1-(3-carboxypropanoyloxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-4-oxobutanoate?
The InChIKey is ASSFASHREXZFDB-IPZCTEOASA-M. The full InChI is InChI=1S/C28H36O10.K/c1-17-4-7-20-27(2,19(17)6-5-18-13-15-36-26(18)35)14-12-21(38-25(34)11-9-23(31)32)28(20,3)16-37-24(33)10-8-22(29)30;/h5-6,13,19-21H,1,4,7-12,14-16H2,2-3H3,(H,29,30)(H,31,32);/q;+1/p-1/b6-5+;.
What are the key properties of potassium 4-[[1-(3-carboxypropanoyloxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-4-oxobutanoate?
potassium 4-[[1-(3-carboxypropanoyloxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-4-oxobutanoate has a molecular weight of 570.68 g/mol, XLogP of -0.73, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-[[1-(3-carboxypropanoyloxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-4-oxobutanoate is sourced from PubChem (CID 163331249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).