6-acetyl-5-[(Z)-but-2-enyl]-4-(methoxymethoxy)-1-benzofuran-3-one;6-acetyl-5-[(E)-but-2-enyl]-4-(methoxymethoxy)-1-benzofuran-3-one;6-acetyl-5-but-3-enyl-4-(methoxymethoxy)-1-benzofuran-3-one;4-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]butyl acetate;6-acetyl-4-(methoxymethoxy)-5-(2-oxobutyl)-1-benzofuran-3-one;6-acetyl-4-(methoxymethoxy)-5-(3-phenylmethoxypropyl)-1-benzofuran-3-one;6-acetyl-4-(methoxymethoxy)-5-prop-2-enyl-1-benzofuran-3-one;methane;prop-2-enyl 2-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]acetate;prop-2-enyl 2-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]-2-methylpropanoate;nonahydrate

C156H196O62 — CID 160983136

IUPAC6-acetyl-5-[(Z)-but-2-enyl]-4-(methoxymethoxy)-1-benzofuran-3-one;6-acetyl-5-[(E)-but-2-enyl]-4-(methoxymethoxy)-1-benzofuran-3-one;6-acetyl-5-but-3-enyl-4-(methoxymethoxy)-1-benzofuran-3-one;4-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]butyl acetate;6-acetyl-4-(methoxymethoxy)-5-(2-oxobutyl)-1-benzofuran-3-one;6-acetyl-4-(methoxymethoxy)-5-(3-phenylmethoxypropyl)-1-benzofuran-3-one;6-acetyl-4-(methoxymethoxy)-5-prop-2-enyl-1-benzofuran-3-one;methane;prop-2-enyl 2-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]acetate;prop-2-enyl 2-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]-2-methylpropanoate;nonahydrate
SMILESC.C/C=C/Cc1c(C(C)=O)cc2c(c1OCOC)C(=O)CO2.C/C=C\Cc1c(C(C)=O)cc2c(c1OCOC)C(=O)CO2.C=CCCc1c(C(C)=O)cc2c(c1OCOC)C(=O)CO2.C=CCOC(=O)C(C)(C)c1c(C(C)=O)cc2c(c1OCOC)C(=O)CO2.C=CCOC(=O)Cc1c(C(C)=O)cc2c(c1OCOC)C(=O)CO2.C=CCc1c(C(C)=O)cc2c(c1OCOC)C(=O)CO2.CCC(=O)Cc1c(C(C)=O)cc2c(c1OCOC)C(=O)CO2.COCOc1c(CCCCOC(C)=O)c(C(C)=O)cc2c1C(=O)CO2.COCOc1c(CCCOCc2ccccc2)c(C(C)=O)cc2c1C(=O)CO2.O.O.O.O.O.O.O.O.O
InChIInChI=1S/C22H24O6.C19H22O7.C18H22O7.C17H18O7.C16H18O6.3C16H18O5.C15H16O5.CH4.9H2O/c1-15(23)18-11-20-21(19(24)13-27-20)22(28-14-25-2)17(18)9-6-10-26-12-16-7-4-3-5-8-16;1-6-7-24-18(22)19(3,4)16-12(11(2)20)8-14-15(13(21)9-25-14)17(16)26-10-23-5;1-11(19)14-8-16-17(15(21)9-24-16)18(25-10-22-3)13(14)6-4-5-7-23-12(2)20;1-4-5-22-15(20)7-12-11(10(2)18)6-14-16(13(19)8-23-14)17(12)24-9-21-3;1-4-10(18)5-12-11(9(2)17)6-14-15(13(19)7-21-14)16(12)22-8-20-3;3*1-4-5-6-11-12(10(2)17)7-14-15(13(18)8-20-14)16(11)21-9-19-3;1-4-5-10-11(9(2)16)6-13-14(12(17)7-19-13)15(10)20-8-18-3;;;;;;;;;;/h3-5,7-8,11H,6,9-10,12-14H2,1-2H3;6,8H,1,7,9-10H2,2-5H3;8H,4-7,9-10H2,1-3H3;4,6H,1,5,7-9H2,2-3H3;6H,4-5,7-8H2,1-3H3;2*4-5,7H,6,8-9H2,1-3H3;4,7H,1,5-6,8-9H2,2-3H3;4,6H,1,5,7-8H2,2-3H3;1H4;9*1H2/b;;;;;5-4+;5-4-;;;;;;;;;;;;
InChIKeyCHWXJAQJOUMXPE-AHAXCJAGSA-N
MW3063.22 g/mol
LogP15.16
Rot. Bonds67

About 6-acetyl-5-[(Z)-but-2-enyl]-4-(methoxymethoxy)-1-benzofuran-3-one;6-acetyl-5-[(E)-but-2-enyl]-4-(methoxymethoxy)-1-benzofuran-3-one;6-acetyl-5-but-3-enyl-4-(methoxymethoxy)-1-benzofuran-3-one;4-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]butyl acetate;6-acetyl-4-(methoxymethoxy)-5-(2-oxobutyl)-1-benzofuran-3-one;6-acetyl-4-(methoxymethoxy)-5-(3-phenylmethoxypropyl)-1-benzofuran-3-one;6-acetyl-4-(methoxymethoxy)-5-prop-2-enyl-1-benzofuran-3-one;methane;prop-2-enyl 2-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]acetate;prop-2-enyl 2-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]-2-methylpropanoate;nonahydrate

6-acetyl-5-[(Z)-but-2-enyl]-4-(methoxymethoxy)-1-benzofuran-3-one;6-acetyl-5-[(E)-but-2-enyl]-4-(methoxymethoxy)-1-benzofuran-3-one;6-acetyl-5-but-3-enyl-4-(methoxymethoxy)-1-benzofuran-3-one;4-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]butyl acetate;6-acetyl-4-(methoxymethoxy)-5-(2-oxobutyl)-1-benzofuran-3-one;6-acetyl-4-(methoxymethoxy)-5-(3-phenylmethoxypropyl)-1-benzofuran-3-one;6-acetyl-4-(methoxymethoxy)-5-prop-2-enyl-1-benzofuran-3-one;methane;prop-2-enyl 2-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]acetate;prop-2-enyl 2-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]-2-methylpropanoate;nonahydrate (PubChem CID 160983136) has the molecular formula C156H196O62 and a molecular weight of 3063.22 g/mol. Its IUPAC name is 6-acetyl-5-[(Z)-but-2-enyl]-4-(methoxymethoxy)-1-benzofuran-3-one;6-acetyl-5-[(E)-but-2-enyl]-4-(methoxymethoxy)-1-benzofuran-3-one;6-acetyl-5-but-3-enyl-4-(methoxymethoxy)-1-benzofuran-3-one;4-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]butyl acetate;6-acetyl-4-(methoxymethoxy)-5-(2-oxobutyl)-1-benzofuran-3-one;6-acetyl-4-(methoxymethoxy)-5-(3-phenylmethoxypropyl)-1-benzofuran-3-one;6-acetyl-4-(methoxymethoxy)-5-prop-2-enyl-1-benzofuran-3-one;methane;prop-2-enyl 2-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]acetate;prop-2-enyl 2-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]-2-methylpropanoate;nonahydrate.

Molecular Properties

Compound Name6-acetyl-5-[(Z)-but-2-enyl]-4-(methoxymethoxy)-1-benzofuran-3-one;6-acetyl-5-[(E)-but-2-enyl]-4-(methoxymethoxy)-1-benzofuran-3-one;6-acetyl-5-but-3-enyl-4-(methoxymethoxy)-1-benzofuran-3-one;4-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]butyl acetate;6-acetyl-4-(methoxymethoxy)-5-(2-oxobutyl)-1-benzofuran-3-one;6-acetyl-4-(methoxymethoxy)-5-(3-phenylmethoxypropyl)-1-benzofuran-3-one;6-acetyl-4-(methoxymethoxy)-5-prop-2-enyl-1-benzofuran-3-one;methane;prop-2-enyl 2-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]acetate;prop-2-enyl 2-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]-2-methylpropanoate;nonahydrate
PubChem CID160983136
Molecular FormulaC156H196O62
Molecular Weight3063.22 g/mol
Exact Mass3061.22
IUPAC Name6-acetyl-5-[(Z)-but-2-enyl]-4-(methoxymethoxy)-1-benzofuran-3-one;6-acetyl-5-[(E)-but-2-enyl]-4-(methoxymethoxy)-1-benzofuran-3-one;6-acetyl-5-but-3-enyl-4-(methoxymethoxy)-1-benzofuran-3-one;4-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]butyl acetate;6-acetyl-4-(methoxymethoxy)-5-(2-oxobutyl)-1-benzofuran-3-one;6-acetyl-4-(methoxymethoxy)-5-(3-phenylmethoxypropyl)-1-benzofuran-3-one;6-acetyl-4-(methoxymethoxy)-5-prop-2-enyl-1-benzofuran-3-one;methane;prop-2-enyl 2-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]acetate;prop-2-enyl 2-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]-2-methylpropanoate;nonahydrate
SMILESC.C/C=C/Cc1c(C(C)=O)cc2c(c1OCOC)C(=O)CO2.C/C=C\Cc1c(C(C)=O)cc2c(c1OCOC)C(=O)CO2.C=CCCc1c(C(C)=O)cc2c(c1OCOC)C(=O)CO2.C=CCOC(=O)C(C)(C)c1c(C(C)=O)cc2c(c1OCOC)C(=O)CO2.C=CCOC(=O)Cc1c(C(C)=O)cc2c(c1OCOC)C(=O)CO2.C=CCc1c(C(C)=O)cc2c(c1OCOC)C(=O)CO2.CCC(=O)Cc1c(C(C)=O)cc2c(c1OCOC)C(=O)CO2.COCOc1c(CCCCOC(C)=O)c(C(C)=O)cc2c1C(=O)CO2.COCOc1c(CCCOCc2ccccc2)c(C(C)=O)cc2c1C(=O)CO2.O.O.O.O.O.O.O.O.O
InChIInChI=1S/C22H24O6.C19H22O7.C18H22O7.C17H18O7.C16H18O6.3C16H18O5.C15H16O5.CH4.9H2O/c1-15(23)18-11-20-21(19(24)13-27-20)22(28-14-25-2)17(18)9-6-10-26-12-16-7-4-3-5-8-16;1-6-7-24-18(22)19(3,4)16-12(11(2)20)8-14-15(13(21)9-25-14)17(16)26-10-23-5;1-11(19)14-8-16-17(15(21)9-24-16)18(25-10-22-3)13(14)6-4-5-7-23-12(2)20;1-4-5-22-15(20)7-12-11(10(2)18)6-14-16(13(19)8-23-14)17(12)24-9-21-3;1-4-10(18)5-12-11(9(2)17)6-14-15(13(19)7-21-14)16(12)22-8-20-3;3*1-4-5-6-11-12(10(2)17)7-14-15(13(18)8-20-14)16(11)21-9-19-3;1-4-5-10-11(9(2)16)6-13-14(12(17)7-19-13)15(10)20-8-18-3;;;;;;;;;;/h3-5,7-8,11H,6,9-10,12-14H2,1-2H3;6,8H,1,7,9-10H2,2-5H3;8H,4-7,9-10H2,1-3H3;4,6H,1,5,7-9H2,2-3H3;6H,4-5,7-8H2,1-3H3;2*4-5,7H,6,8-9H2,1-3H3;4,7H,1,5-6,8-9H2,2-3H3;4,6H,1,5,7-8H2,2-3H3;1H4;9*1H2/b;;;;;5-4+;5-4-;;;;;;;;;;;;
InChIKeyCHWXJAQJOUMXPE-AHAXCJAGSA-N
XLogP15.16
TPSA945.17 Ų
H-Bond Donors
H-Bond Acceptors53
Rotatable Bonds67
Heavy Atoms218
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003063.22
LogP ≤ 515.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1053

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-acetyl-5-[(Z)-but-2-enyl]-4-(methoxymethoxy)-1-benzofuran-3-one;6-acetyl-5-[(E)-but-2-enyl]-4-(methoxymethoxy)-1-benzofuran-3-one;6-acetyl-5-but-3-enyl-4-(methoxymethoxy)-1-benzofuran-3-one;4-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]butyl acetate;6-acetyl-4-(methoxymethoxy)-5-(2-oxobutyl)-1-benzofuran-3-one;6-acetyl-4-(methoxymethoxy)-5-(3-phenylmethoxypropyl)-1-benzofuran-3-one;6-acetyl-4-(methoxymethoxy)-5-prop-2-enyl-1-benzofuran-3-one;methane;prop-2-enyl 2-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]acetate;prop-2-enyl 2-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]-2-methylpropanoate;nonahydrate with MolForge

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Launch Full Analysis

Related Compounds

4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
(2Z)-2-ethylidene-6-phenylmethoxyhexanoic acid
CID 102373802
5-acetyl-6-ethenyl-1-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3-(3-phenylmethoxypropyl)pyridin-2-one
CID 102089503
benzyl butanoate;butyl acetate;ethyl acetate;2-ethyl-2-methylbutanoic acid
CID 175760727
benzyl 2,2-dimethylpropanoate;ditert-butyl(dimethyl)silane;2,2-dimethylbutane;3,3-dimethylbutan-2-one;4,4-dimethylpent-1-ene;2,2-dimethylpropane;2,2-dimethylpropylbenzene;prop-2-enyl 2,2-dimethylpropanoate;2,2,3,3-tetramethylbutane
CID 165020943
(2S)-3,3-dimethyl-2-(3-phenylmethoxypropyl)pent-4-enoic acid
CID 101237570
tert-butyl 3-[(1Z)-1-[[(E)-but-2-enyl]amino]penta-1,4-dienyl]-5-(phenylmethoxymethyl)thieno[3,2-c]pyrazole-1-carboxylate
CID 143017883
ethyl 2-[4-phenylmethoxy-2,6-bis(prop-2-enyl)phenoxy]acetate
CID 69312280
benzyl 4-bromo-2-but-3-enyl-3-(2-trimethylsilylethoxymethoxy)benzoate
CID 140821441
diethyl 2-[(2R)-6-phenylmethoxy-2-prop-2-enylhexyl]propanedioate
CID 10475514
tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-ethenyl-7-phenylmethoxyheptanoate
CID 164670722
4-O-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl] 1-O-(3-phenylmethoxypropyl) butanedioate
CID 88976024

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-5-[(Z)-but-2-enyl]-4-(methoxymethoxy)-1-benzofuran-3-one;6-acetyl-5-[(E)-but-2-enyl]-4-(methoxymethoxy)-1-benzofuran-3-one;6-acetyl-5-but-3-enyl-4-(methoxymethoxy)-1-benzofuran-3-one;4-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]butyl acetate;6-acetyl-4-(methoxymethoxy)-5-(2-oxobutyl)-1-benzofuran-3-one;6-acetyl-4-(methoxymethoxy)-5-(3-phenylmethoxypropyl)-1-benzofuran-3-one;6-acetyl-4-(methoxymethoxy)-5-prop-2-enyl-1-benzofuran-3-one;methane;prop-2-enyl 2-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]acetate;prop-2-enyl 2-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]-2-methylpropanoate;nonahydrate?
The IUPAC name of 6-acetyl-5-[(Z)-but-2-enyl]-4-(methoxymethoxy)-1-benzofuran-3-one;6-acetyl-5-[(E)-but-2-enyl]-4-(methoxymethoxy)-1-benzofuran-3-one;6-acetyl-5-but-3-enyl-4-(methoxymethoxy)-1-benzofuran-3-one;4-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]butyl acetate;6-acetyl-4-(methoxymethoxy)-5-(2-oxobutyl)-1-benzofuran-3-one;6-acetyl-4-(methoxymethoxy)-5-(3-phenylmethoxypropyl)-1-benzofuran-3-one;6-acetyl-4-(methoxymethoxy)-5-prop-2-enyl-1-benzofuran-3-one;methane;prop-2-enyl 2-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]acetate;prop-2-enyl 2-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]-2-methylpropanoate;nonahydrate (CID 160983136) is 6-acetyl-5-[(Z)-but-2-enyl]-4-(methoxymethoxy)-1-benzofuran-3-one;6-acetyl-5-[(E)-but-2-enyl]-4-(methoxymethoxy)-1-benzofuran-3-one;6-acetyl-5-but-3-enyl-4-(methoxymethoxy)-1-benzofuran-3-one;4-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]butyl acetate;6-acetyl-4-(methoxymethoxy)-5-(2-oxobutyl)-1-benzofuran-3-one;6-acetyl-4-(methoxymethoxy)-5-(3-phenylmethoxypropyl)-1-benzofuran-3-one;6-acetyl-4-(methoxymethoxy)-5-prop-2-enyl-1-benzofuran-3-one;methane;prop-2-enyl 2-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]acetate;prop-2-enyl 2-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]-2-methylpropanoate;nonahydrate.
What is the SMILES notation for 6-acetyl-5-[(Z)-but-2-enyl]-4-(methoxymethoxy)-1-benzofuran-3-one;6-acetyl-5-[(E)-but-2-enyl]-4-(methoxymethoxy)-1-benzofuran-3-one;6-acetyl-5-but-3-enyl-4-(methoxymethoxy)-1-benzofuran-3-one;4-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]butyl acetate;6-acetyl-4-(methoxymethoxy)-5-(2-oxobutyl)-1-benzofuran-3-one;6-acetyl-4-(methoxymethoxy)-5-(3-phenylmethoxypropyl)-1-benzofuran-3-one;6-acetyl-4-(methoxymethoxy)-5-prop-2-enyl-1-benzofuran-3-one;methane;prop-2-enyl 2-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]acetate;prop-2-enyl 2-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]-2-methylpropanoate;nonahydrate?
The canonical SMILES for 6-acetyl-5-[(Z)-but-2-enyl]-4-(methoxymethoxy)-1-benzofuran-3-one;6-acetyl-5-[(E)-but-2-enyl]-4-(methoxymethoxy)-1-benzofuran-3-one;6-acetyl-5-but-3-enyl-4-(methoxymethoxy)-1-benzofuran-3-one;4-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]butyl acetate;6-acetyl-4-(methoxymethoxy)-5-(2-oxobutyl)-1-benzofuran-3-one;6-acetyl-4-(methoxymethoxy)-5-(3-phenylmethoxypropyl)-1-benzofuran-3-one;6-acetyl-4-(methoxymethoxy)-5-prop-2-enyl-1-benzofuran-3-one;methane;prop-2-enyl 2-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]acetate;prop-2-enyl 2-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]-2-methylpropanoate;nonahydrate is C.C/C=C/Cc1c(C(C)=O)cc2c(c1OCOC)C(=O)CO2.C/C=C\Cc1c(C(C)=O)cc2c(c1OCOC)C(=O)CO2.C=CCCc1c(C(C)=O)cc2c(c1OCOC)C(=O)CO2.C=CCOC(=O)C(C)(C)c1c(C(C)=O)cc2c(c1OCOC)C(=O)CO2.C=CCOC(=O)Cc1c(C(C)=O)cc2c(c1OCOC)C(=O)CO2.C=CCc1c(C(C)=O)cc2c(c1OCOC)C(=O)CO2.CCC(=O)Cc1c(C(C)=O)cc2c(c1OCOC)C(=O)CO2.COCOc1c(CCCCOC(C)=O)c(C(C)=O)cc2c1C(=O)CO2.COCOc1c(CCCOCc2ccccc2)c(C(C)=O)cc2c1C(=O)CO2.O.O.O.O.O.O.O.O.O.
What is the InChIKey of 6-acetyl-5-[(Z)-but-2-enyl]-4-(methoxymethoxy)-1-benzofuran-3-one;6-acetyl-5-[(E)-but-2-enyl]-4-(methoxymethoxy)-1-benzofuran-3-one;6-acetyl-5-but-3-enyl-4-(methoxymethoxy)-1-benzofuran-3-one;4-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]butyl acetate;6-acetyl-4-(methoxymethoxy)-5-(2-oxobutyl)-1-benzofuran-3-one;6-acetyl-4-(methoxymethoxy)-5-(3-phenylmethoxypropyl)-1-benzofuran-3-one;6-acetyl-4-(methoxymethoxy)-5-prop-2-enyl-1-benzofuran-3-one;methane;prop-2-enyl 2-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]acetate;prop-2-enyl 2-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]-2-methylpropanoate;nonahydrate?
The InChIKey is CHWXJAQJOUMXPE-AHAXCJAGSA-N. The full InChI is InChI=1S/C22H24O6.C19H22O7.C18H22O7.C17H18O7.C16H18O6.3C16H18O5.C15H16O5.CH4.9H2O/c1-15(23)18-11-20-21(19(24)13-27-20)22(28-14-25-2)17(18)9-6-10-26-12-16-7-4-3-5-8-16;1-6-7-24-18(22)19(3,4)16-12(11(2)20)8-14-15(13(21)9-25-14)17(16)26-10-23-5;1-11(19)14-8-16-17(15(21)9-24-16)18(25-10-22-3)13(14)6-4-5-7-23-12(2)20;1-4-5-22-15(20)7-12-11(10(2)18)6-14-16(13(19)8-23-14)17(12)24-9-21-3;1-4-10(18)5-12-11(9(2)17)6-14-15(13(19)7-21-14)16(12)22-8-20-3;3*1-4-5-6-11-12(10(2)17)7-14-15(13(18)8-20-14)16(11)21-9-19-3;1-4-5-10-11(9(2)16)6-13-14(12(17)7-19-13)15(10)20-8-18-3;;;;;;;;;;/h3-5,7-8,11H,6,9-10,12-14H2,1-2H3;6,8H,1,7,9-10H2,2-5H3;8H,4-7,9-10H2,1-3H3;4,6H,1,5,7-9H2,2-3H3;6H,4-5,7-8H2,1-3H3;2*4-5,7H,6,8-9H2,1-3H3;4,7H,1,5-6,8-9H2,2-3H3;4,6H,1,5,7-8H2,2-3H3;1H4;9*1H2/b;;;;;5-4+;5-4-;;;;;;;;;;;;.
What are the key properties of 6-acetyl-5-[(Z)-but-2-enyl]-4-(methoxymethoxy)-1-benzofuran-3-one;6-acetyl-5-[(E)-but-2-enyl]-4-(methoxymethoxy)-1-benzofuran-3-one;6-acetyl-5-but-3-enyl-4-(methoxymethoxy)-1-benzofuran-3-one;4-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]butyl acetate;6-acetyl-4-(methoxymethoxy)-5-(2-oxobutyl)-1-benzofuran-3-one;6-acetyl-4-(methoxymethoxy)-5-(3-phenylmethoxypropyl)-1-benzofuran-3-one;6-acetyl-4-(methoxymethoxy)-5-prop-2-enyl-1-benzofuran-3-one;methane;prop-2-enyl 2-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]acetate;prop-2-enyl 2-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]-2-methylpropanoate;nonahydrate?
6-acetyl-5-[(Z)-but-2-enyl]-4-(methoxymethoxy)-1-benzofuran-3-one;6-acetyl-5-[(E)-but-2-enyl]-4-(methoxymethoxy)-1-benzofuran-3-one;6-acetyl-5-but-3-enyl-4-(methoxymethoxy)-1-benzofuran-3-one;4-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]butyl acetate;6-acetyl-4-(methoxymethoxy)-5-(2-oxobutyl)-1-benzofuran-3-one;6-acetyl-4-(methoxymethoxy)-5-(3-phenylmethoxypropyl)-1-benzofuran-3-one;6-acetyl-4-(methoxymethoxy)-5-prop-2-enyl-1-benzofuran-3-one;methane;prop-2-enyl 2-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]acetate;prop-2-enyl 2-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]-2-methylpropanoate;nonahydrate has a molecular weight of 3063.22 g/mol, XLogP of 15.16, 67 rotatable bonds, 0 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-5-[(Z)-but-2-enyl]-4-(methoxymethoxy)-1-benzofuran-3-one;6-acetyl-5-[(E)-but-2-enyl]-4-(methoxymethoxy)-1-benzofuran-3-one;6-acetyl-5-but-3-enyl-4-(methoxymethoxy)-1-benzofuran-3-one;4-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]butyl acetate;6-acetyl-4-(methoxymethoxy)-5-(2-oxobutyl)-1-benzofuran-3-one;6-acetyl-4-(methoxymethoxy)-5-(3-phenylmethoxypropyl)-1-benzofuran-3-one;6-acetyl-4-(methoxymethoxy)-5-prop-2-enyl-1-benzofuran-3-one;methane;prop-2-enyl 2-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]acetate;prop-2-enyl 2-[6-acetyl-4-(methoxymethoxy)-3-oxo-1-benzofuran-5-yl]-2-methylpropanoate;nonahydrate is sourced from PubChem (CID 160983136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).