methyl (E)-7-[5-[3-(4-butoxyphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(5-butylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-[5-(3-cyclohexylpropyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(3-hexylphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(4-hexylphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(6-hexyl-3-pyridinyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[4-hydroxy-5-[2-methyl-3-(4-propoxyphenyl)prop-2-enoyl]-6-oxopyran-2-yl]oct-3-enoate

C201H251NO44S2 — CID 161223788

IUPACmethyl (E)-7-[5-[3-(4-butoxyphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(5-butylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-[5-(3-cyclohexylpropyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(3-hexylphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(4-hexylphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(6-hexyl-3-pyridinyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[4-hydroxy-5-[2-methyl-3-(4-propoxyphenyl)prop-2-enoyl]-6-oxopyran-2-yl]oct-3-enoate
SMILESCCCCCCc1ccc(C=C(C)C(=O)c2c(O)cc(C(C)CC/C=C/CC(=O)OC)oc2=O)cc1.CCCCCCc1ccc(C=C(C)C(=O)c2c(O)cc(C(C)CC/C=C/CC(=O)OC)oc2=O)cn1.CCCCCCc1cccc(C=C(C)C(=O)c2c(O)cc(C(C)CC/C=C/CC(=O)OC)oc2=O)c1.CCCCOc1ccc(C=C(C)C(=O)c2c(O)cc(C(C)CC/C=C/CC(=O)OC)oc2=O)cc1.CCCCc1ccc(C=C(C)C(=O)c2c(O)cc(C(C)CC/C=C/CC(=O)OC)oc2=O)s1.CCCOc1ccc(C=C(C)C(=O)c2c(O)cc(C(C)CC/C=C/CC(=O)OC)oc2=O)cc1.COC(=O)C/C=C/CCC(C)c1cc(O)c(C(=O)C(C)=Cc2ccc(CCCC3CCCCC3)s2)c(=O)o1
InChIInChI=1S/C31H40O6S.2C30H38O6.C29H37NO6.C28H34O7.C27H32O7.C26H32O6S/c1-21(11-6-4-9-16-28(33)36-3)27-20-26(32)29(31(35)37-27)30(34)22(2)19-25-18-17-24(38-25)15-10-14-23-12-7-5-8-13-23;1-5-6-7-10-14-23-15-12-16-24(19-23)18-22(3)29(33)28-25(31)20-26(36-30(28)34)21(2)13-9-8-11-17-27(32)35-4;1-5-6-7-10-13-23-15-17-24(18-16-23)19-22(3)29(33)28-25(31)20-26(36-30(28)34)21(2)12-9-8-11-14-27(32)35-4;1-5-6-7-10-13-23-16-15-22(19-30-23)17-21(3)28(33)27-24(31)18-25(36-29(27)34)20(2)12-9-8-11-14-26(32)35-4;1-5-6-16-34-22-14-12-21(13-15-22)17-20(3)27(31)26-23(29)18-24(35-28(26)32)19(2)10-8-7-9-11-25(30)33-4;1-5-15-33-21-13-11-20(12-14-21)16-19(3)26(30)25-22(28)17-23(34-27(25)31)18(2)9-7-6-8-10-24(29)32-4;1-5-6-11-19-13-14-20(33-19)15-18(3)25(29)24-21(27)16-22(32-26(24)30)17(2)10-8-7-9-12-23(28)31-4/h4,9,17-21,23,32H,5-8,10-16H2,1-3H3;8,11-12,15-16,18-21,31H,5-7,9-10,13-14,17H2,1-4H3;8,11,15-21,31H,5-7,9-10,12-14H2,1-4H3;8,11,15-20,31H,5-7,9-10,12-14H2,1-4H3;7,9,12-15,17-19,29H,5-6,8,10-11,16H2,1-4H3;6,8,11-14,16-18,28H,5,7,9-10,15H2,1-4H3;7,9,13-17,27H,5-6,8,10-12H2,1-4H3/b9-4+,22-19?;11-8+,22-18?;11-8+,22-19?;11-8+,21-17?;9-7+,20-17?;8-6+,19-16?;9-7+,18-15?
InChIKeyUXVYYXCFLBFTIU-RDSKSIESSA-N
MW3449.32 g/mol
LogP44.54
Rot. Bonds92

About methyl (E)-7-[5-[3-(4-butoxyphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(5-butylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-[5-(3-cyclohexylpropyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(3-hexylphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(4-hexylphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(6-hexyl-3-pyridinyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[4-hydroxy-5-[2-methyl-3-(4-propoxyphenyl)prop-2-enoyl]-6-oxopyran-2-yl]oct-3-enoate

methyl (E)-7-[5-[3-(4-butoxyphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(5-butylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-[5-(3-cyclohexylpropyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(3-hexylphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(4-hexylphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(6-hexyl-3-pyridinyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[4-hydroxy-5-[2-methyl-3-(4-propoxyphenyl)prop-2-enoyl]-6-oxopyran-2-yl]oct-3-enoate (PubChem CID 161223788) has the molecular formula C201H251NO44S2 and a molecular weight of 3449.32 g/mol. Its IUPAC name is methyl (E)-7-[5-[3-(4-butoxyphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(5-butylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-[5-(3-cyclohexylpropyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(3-hexylphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(4-hexylphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(6-hexyl-3-pyridinyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[4-hydroxy-5-[2-methyl-3-(4-propoxyphenyl)prop-2-enoyl]-6-oxopyran-2-yl]oct-3-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[5-[3-(4-butoxyphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(5-butylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-[5-(3-cyclohexylpropyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(3-hexylphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(4-hexylphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(6-hexyl-3-pyridinyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[4-hydroxy-5-[2-methyl-3-(4-propoxyphenyl)prop-2-enoyl]-6-oxopyran-2-yl]oct-3-enoate
PubChem CID161223788
Molecular FormulaC201H251NO44S2
Molecular Weight3449.32 g/mol
Exact Mass3446.69
IUPAC Namemethyl (E)-7-[5-[3-(4-butoxyphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(5-butylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-[5-(3-cyclohexylpropyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(3-hexylphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(4-hexylphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(6-hexyl-3-pyridinyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[4-hydroxy-5-[2-methyl-3-(4-propoxyphenyl)prop-2-enoyl]-6-oxopyran-2-yl]oct-3-enoate
SMILESCCCCCCc1ccc(C=C(C)C(=O)c2c(O)cc(C(C)CC/C=C/CC(=O)OC)oc2=O)cc1.CCCCCCc1ccc(C=C(C)C(=O)c2c(O)cc(C(C)CC/C=C/CC(=O)OC)oc2=O)cn1.CCCCCCc1cccc(C=C(C)C(=O)c2c(O)cc(C(C)CC/C=C/CC(=O)OC)oc2=O)c1.CCCCOc1ccc(C=C(C)C(=O)c2c(O)cc(C(C)CC/C=C/CC(=O)OC)oc2=O)cc1.CCCCc1ccc(C=C(C)C(=O)c2c(O)cc(C(C)CC/C=C/CC(=O)OC)oc2=O)s1.CCCOc1ccc(C=C(C)C(=O)c2c(O)cc(C(C)CC/C=C/CC(=O)OC)oc2=O)cc1.COC(=O)C/C=C/CCC(C)c1cc(O)c(C(=O)C(C)=Cc2ccc(CCCC3CCCCC3)s2)c(=O)o1
InChIInChI=1S/C31H40O6S.2C30H38O6.C29H37NO6.C28H34O7.C27H32O7.C26H32O6S/c1-21(11-6-4-9-16-28(33)36-3)27-20-26(32)29(31(35)37-27)30(34)22(2)19-25-18-17-24(38-25)15-10-14-23-12-7-5-8-13-23;1-5-6-7-10-14-23-15-12-16-24(19-23)18-22(3)29(33)28-25(31)20-26(36-30(28)34)21(2)13-9-8-11-17-27(32)35-4;1-5-6-7-10-13-23-15-17-24(18-16-23)19-22(3)29(33)28-25(31)20-26(36-30(28)34)21(2)12-9-8-11-14-27(32)35-4;1-5-6-7-10-13-23-16-15-22(19-30-23)17-21(3)28(33)27-24(31)18-25(36-29(27)34)20(2)12-9-8-11-14-26(32)35-4;1-5-6-16-34-22-14-12-21(13-15-22)17-20(3)27(31)26-23(29)18-24(35-28(26)32)19(2)10-8-7-9-11-25(30)33-4;1-5-15-33-21-13-11-20(12-14-21)16-19(3)26(30)25-22(28)17-23(34-27(25)31)18(2)9-7-6-8-10-24(29)32-4;1-5-6-11-19-13-14-20(33-19)15-18(3)25(29)24-21(27)16-22(32-26(24)30)17(2)10-8-7-9-12-23(28)31-4/h4,9,17-21,23,32H,5-8,10-16H2,1-3H3;8,11-12,15-16,18-21,31H,5-7,9-10,13-14,17H2,1-4H3;8,11,15-21,31H,5-7,9-10,12-14H2,1-4H3;8,11,15-20,31H,5-7,9-10,12-14H2,1-4H3;7,9,12-15,17-19,29H,5-6,8,10-11,16H2,1-4H3;6,8,11-14,16-18,28H,5,7,9-10,15H2,1-4H3;7,9,13-17,27H,5-6,8,10-12H2,1-4H3/b9-4+,22-19?;11-8+,22-18?;11-8+,22-19?;11-8+,21-17?;9-7+,20-17?;8-6+,19-16?;9-7+,18-15?
InChIKeyUXVYYXCFLBFTIU-RDSKSIESSA-N
XLogP44.54
TPSA688.02 Ų
H-Bond Donors7
H-Bond Acceptors47
Rotatable Bonds92
Heavy Atoms248
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003449.32
LogP ≤ 544.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-7-[5-[3-(4-butoxyphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(5-butylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-[5-(3-cyclohexylpropyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(3-hexylphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(4-hexylphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(6-hexyl-3-pyridinyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[4-hydroxy-5-[2-methyl-3-(4-propoxyphenyl)prop-2-enoyl]-6-oxopyran-2-yl]oct-3-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[5-[3-(4-butoxyphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(5-butylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-[5-(3-cyclohexylpropyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(3-hexylphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(4-hexylphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(6-hexyl-3-pyridinyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[4-hydroxy-5-[2-methyl-3-(4-propoxyphenyl)prop-2-enoyl]-6-oxopyran-2-yl]oct-3-enoate?
The IUPAC name of methyl (E)-7-[5-[3-(4-butoxyphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(5-butylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-[5-(3-cyclohexylpropyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(3-hexylphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(4-hexylphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(6-hexyl-3-pyridinyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[4-hydroxy-5-[2-methyl-3-(4-propoxyphenyl)prop-2-enoyl]-6-oxopyran-2-yl]oct-3-enoate (CID 161223788) is methyl (E)-7-[5-[3-(4-butoxyphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(5-butylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-[5-(3-cyclohexylpropyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(3-hexylphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(4-hexylphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(6-hexyl-3-pyridinyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[4-hydroxy-5-[2-methyl-3-(4-propoxyphenyl)prop-2-enoyl]-6-oxopyran-2-yl]oct-3-enoate.
What is the SMILES notation for methyl (E)-7-[5-[3-(4-butoxyphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(5-butylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-[5-(3-cyclohexylpropyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(3-hexylphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(4-hexylphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(6-hexyl-3-pyridinyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[4-hydroxy-5-[2-methyl-3-(4-propoxyphenyl)prop-2-enoyl]-6-oxopyran-2-yl]oct-3-enoate?
The canonical SMILES for methyl (E)-7-[5-[3-(4-butoxyphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(5-butylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-[5-(3-cyclohexylpropyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(3-hexylphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(4-hexylphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(6-hexyl-3-pyridinyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[4-hydroxy-5-[2-methyl-3-(4-propoxyphenyl)prop-2-enoyl]-6-oxopyran-2-yl]oct-3-enoate is CCCCCCc1ccc(C=C(C)C(=O)c2c(O)cc(C(C)CC/C=C/CC(=O)OC)oc2=O)cc1.CCCCCCc1ccc(C=C(C)C(=O)c2c(O)cc(C(C)CC/C=C/CC(=O)OC)oc2=O)cn1.CCCCCCc1cccc(C=C(C)C(=O)c2c(O)cc(C(C)CC/C=C/CC(=O)OC)oc2=O)c1.CCCCOc1ccc(C=C(C)C(=O)c2c(O)cc(C(C)CC/C=C/CC(=O)OC)oc2=O)cc1.CCCCc1ccc(C=C(C)C(=O)c2c(O)cc(C(C)CC/C=C/CC(=O)OC)oc2=O)s1.CCCOc1ccc(C=C(C)C(=O)c2c(O)cc(C(C)CC/C=C/CC(=O)OC)oc2=O)cc1.COC(=O)C/C=C/CCC(C)c1cc(O)c(C(=O)C(C)=Cc2ccc(CCCC3CCCCC3)s2)c(=O)o1.
What is the InChIKey of methyl (E)-7-[5-[3-(4-butoxyphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(5-butylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-[5-(3-cyclohexylpropyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(3-hexylphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(4-hexylphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(6-hexyl-3-pyridinyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[4-hydroxy-5-[2-methyl-3-(4-propoxyphenyl)prop-2-enoyl]-6-oxopyran-2-yl]oct-3-enoate?
The InChIKey is UXVYYXCFLBFTIU-RDSKSIESSA-N. The full InChI is InChI=1S/C31H40O6S.2C30H38O6.C29H37NO6.C28H34O7.C27H32O7.C26H32O6S/c1-21(11-6-4-9-16-28(33)36-3)27-20-26(32)29(31(35)37-27)30(34)22(2)19-25-18-17-24(38-25)15-10-14-23-12-7-5-8-13-23;1-5-6-7-10-14-23-15-12-16-24(19-23)18-22(3)29(33)28-25(31)20-26(36-30(28)34)21(2)13-9-8-11-17-27(32)35-4;1-5-6-7-10-13-23-15-17-24(18-16-23)19-22(3)29(33)28-25(31)20-26(36-30(28)34)21(2)12-9-8-11-14-27(32)35-4;1-5-6-7-10-13-23-16-15-22(19-30-23)17-21(3)28(33)27-24(31)18-25(36-29(27)34)20(2)12-9-8-11-14-26(32)35-4;1-5-6-16-34-22-14-12-21(13-15-22)17-20(3)27(31)26-23(29)18-24(35-28(26)32)19(2)10-8-7-9-11-25(30)33-4;1-5-15-33-21-13-11-20(12-14-21)16-19(3)26(30)25-22(28)17-23(34-27(25)31)18(2)9-7-6-8-10-24(29)32-4;1-5-6-11-19-13-14-20(33-19)15-18(3)25(29)24-21(27)16-22(32-26(24)30)17(2)10-8-7-9-12-23(28)31-4/h4,9,17-21,23,32H,5-8,10-16H2,1-3H3;8,11-12,15-16,18-21,31H,5-7,9-10,13-14,17H2,1-4H3;8,11,15-21,31H,5-7,9-10,12-14H2,1-4H3;8,11,15-20,31H,5-7,9-10,12-14H2,1-4H3;7,9,12-15,17-19,29H,5-6,8,10-11,16H2,1-4H3;6,8,11-14,16-18,28H,5,7,9-10,15H2,1-4H3;7,9,13-17,27H,5-6,8,10-12H2,1-4H3/b9-4+,22-19?;11-8+,22-18?;11-8+,22-19?;11-8+,21-17?;9-7+,20-17?;8-6+,19-16?;9-7+,18-15?.
What are the key properties of methyl (E)-7-[5-[3-(4-butoxyphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(5-butylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-[5-(3-cyclohexylpropyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(3-hexylphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(4-hexylphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(6-hexyl-3-pyridinyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[4-hydroxy-5-[2-methyl-3-(4-propoxyphenyl)prop-2-enoyl]-6-oxopyran-2-yl]oct-3-enoate?
methyl (E)-7-[5-[3-(4-butoxyphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(5-butylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-[5-(3-cyclohexylpropyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(3-hexylphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(4-hexylphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(6-hexyl-3-pyridinyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[4-hydroxy-5-[2-methyl-3-(4-propoxyphenyl)prop-2-enoyl]-6-oxopyran-2-yl]oct-3-enoate has a molecular weight of 3449.32 g/mol, XLogP of 44.54, 92 rotatable bonds, 7 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[5-[3-(4-butoxyphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(5-butylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-[5-(3-cyclohexylpropyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(3-hexylphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(4-hexylphenyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[5-[3-(6-hexyl-3-pyridinyl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl (E)-7-[4-hydroxy-5-[2-methyl-3-(4-propoxyphenyl)prop-2-enoyl]-6-oxopyran-2-yl]oct-3-enoate is sourced from PubChem (CID 161223788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).