5-[(2E,6E)-3,7-dimethyl-8-(5-methyl-6-methylideneoxan-2-yl)octa-2,6-dienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;[(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate;5-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one;bis(4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E,10E)-3,7,11-trimethyl-12-oxotrideca-2,6,10-trienyl]cyclohex-2-en-1-one);4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E,10E)-3,7,11-trimethyltrideca-2,6,10-trienyl]cyclohex-2-en-1-one;4-hydroxy-3-methoxy-6-methyl-5-[(E)-3-methylhex-2-enyl]-2-methylsulfanylcyclohex-2-en-1-one

C181H280O37S — CID 158439164

IUPAC5-[(2E,6E)-3,7-dimethyl-8-(5-methyl-6-methylideneoxan-2-yl)octa-2,6-dienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;[(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate;5-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one;bis(4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E,10E)-3,7,11-trimethyl-12-oxotrideca-2,6,10-trienyl]cyclohex-2-en-1-one);4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E,10E)-3,7,11-trimethyltrideca-2,6,10-trienyl]cyclohex-2-en-1-one;4-hydroxy-3-methoxy-6-methyl-5-[(E)-3-methylhex-2-enyl]-2-methylsulfanylcyclohex-2-en-1-one
SMILESC=C1OC(C/C(C)=C/CC/C(C)=C/CC2C(C)C(=O)C(OC)=C(OC)C2O)CCC1C.C=C1OC(C/C(C)=C/CC/C(C)=C/C[C@@H]2[C@@H](C)C(=O)C(OC)=C(OC)[C@@H]2OC(C)=O)CC1C.CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1C(C)C(=O)C(OC)=C(OC)C1O.CC/C(C)=C/CC/C(C)=C/CC1C(C)C(=O)C(OC)=C(OC)C1O.CCC(=O)C/C(C)=C/CC1C(C)C(=O)C(OC)=C(OC)C1O.CCC/C(C)=C/CC1C(C)C(=O)C(SC)=C(OC)C1O.COC1=C(OC)C(O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(C)=O)C(C)C1=O.COC1=C(OC)C(O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(C)=O)C(C)C1=O
InChIInChI=1S/C27H40O6.C26H40O5.2C25H38O5.C25H40O4.C20H32O4.C17H26O5.C16H26O3S/c1-16(10-9-11-17(2)14-22-15-18(3)20(5)32-22)12-13-23-19(4)24(29)26(30-7)27(31-8)25(23)33-21(6)28;1-16(9-8-10-17(2)15-21-13-12-18(3)20(5)31-21)11-14-22-19(4)23(27)25(29-6)26(30-7)24(22)28;2*1-16(12-9-13-18(3)20(5)26)10-8-11-17(2)14-15-21-19(4)22(27)24(29-6)25(30-7)23(21)28;1-8-17(2)11-9-12-18(3)13-10-14-19(4)15-16-21-20(5)22(26)24(28-6)25(29-7)23(21)27;1-7-13(2)9-8-10-14(3)11-12-16-15(4)17(21)19(23-5)20(24-6)18(16)22;1-6-12(18)9-10(2)7-8-13-11(3)14(19)16(21-4)17(22-5)15(13)20;1-6-7-10(2)8-9-12-11(3)13(17)16(20-5)15(19-4)14(12)18/h11-12,18-19,22-23,25H,5,9-10,13-15H2,1-4,6-8H3;10-11,18-19,21-22,24,28H,5,8-9,12-15H2,1-4,6-7H3;2*10,13-14,19,21,23,28H,8-9,11-12,15H2,1-7H3;11,13,15,20-21,23,27H,8-10,12,14,16H2,1-7H3;9,11,15-16,18,22H,7-8,10,12H2,1-6H3;7,11,13,15,20H,6,8-9H2,1-5H3;8,11-12,14,18H,6-7,9H2,1-5H3/b16-12+,17-11+;16-11+,17-10+;2*16-10+,17-14+,18-13+;17-11+,18-13+,19-15+;13-9+,14-11+;10-7+;10-8+/t18?,19-,22?,23-,25-;;;;;;;/m1......./s1
InChIKeyHCPIYBLCNXSEIO-SPKIGPMMSA-N
MW3080.26 g/mol
LogP37.23
Rot. Bonds73

About 5-[(2E,6E)-3,7-dimethyl-8-(5-methyl-6-methylideneoxan-2-yl)octa-2,6-dienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;[(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate;5-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one;bis(4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E,10E)-3,7,11-trimethyl-12-oxotrideca-2,6,10-trienyl]cyclohex-2-en-1-one);4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E,10E)-3,7,11-trimethyltrideca-2,6,10-trienyl]cyclohex-2-en-1-one;4-hydroxy-3-methoxy-6-methyl-5-[(E)-3-methylhex-2-enyl]-2-methylsulfanylcyclohex-2-en-1-one

5-[(2E,6E)-3,7-dimethyl-8-(5-methyl-6-methylideneoxan-2-yl)octa-2,6-dienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;[(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate;5-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one;bis(4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E,10E)-3,7,11-trimethyl-12-oxotrideca-2,6,10-trienyl]cyclohex-2-en-1-one);4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E,10E)-3,7,11-trimethyltrideca-2,6,10-trienyl]cyclohex-2-en-1-one;4-hydroxy-3-methoxy-6-methyl-5-[(E)-3-methylhex-2-enyl]-2-methylsulfanylcyclohex-2-en-1-one (PubChem CID 158439164) has the molecular formula C181H280O37S and a molecular weight of 3080.26 g/mol. Its IUPAC name is 5-[(2E,6E)-3,7-dimethyl-8-(5-methyl-6-methylideneoxan-2-yl)octa-2,6-dienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;[(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate;5-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one;bis(4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E,10E)-3,7,11-trimethyl-12-oxotrideca-2,6,10-trienyl]cyclohex-2-en-1-one);4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E,10E)-3,7,11-trimethyltrideca-2,6,10-trienyl]cyclohex-2-en-1-one;4-hydroxy-3-methoxy-6-methyl-5-[(E)-3-methylhex-2-enyl]-2-methylsulfanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5-[(2E,6E)-3,7-dimethyl-8-(5-methyl-6-methylideneoxan-2-yl)octa-2,6-dienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;[(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate;5-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one;bis(4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E,10E)-3,7,11-trimethyl-12-oxotrideca-2,6,10-trienyl]cyclohex-2-en-1-one);4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E,10E)-3,7,11-trimethyltrideca-2,6,10-trienyl]cyclohex-2-en-1-one;4-hydroxy-3-methoxy-6-methyl-5-[(E)-3-methylhex-2-enyl]-2-methylsulfanylcyclohex-2-en-1-one
PubChem CID158439164
Molecular FormulaC181H280O37S
Molecular Weight3080.26 g/mol
Exact Mass3077.97
IUPAC Name5-[(2E,6E)-3,7-dimethyl-8-(5-methyl-6-methylideneoxan-2-yl)octa-2,6-dienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;[(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate;5-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one;bis(4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E,10E)-3,7,11-trimethyl-12-oxotrideca-2,6,10-trienyl]cyclohex-2-en-1-one);4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E,10E)-3,7,11-trimethyltrideca-2,6,10-trienyl]cyclohex-2-en-1-one;4-hydroxy-3-methoxy-6-methyl-5-[(E)-3-methylhex-2-enyl]-2-methylsulfanylcyclohex-2-en-1-one
SMILESC=C1OC(C/C(C)=C/CC/C(C)=C/CC2C(C)C(=O)C(OC)=C(OC)C2O)CCC1C.C=C1OC(C/C(C)=C/CC/C(C)=C/C[C@@H]2[C@@H](C)C(=O)C(OC)=C(OC)[C@@H]2OC(C)=O)CC1C.CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1C(C)C(=O)C(OC)=C(OC)C1O.CC/C(C)=C/CC/C(C)=C/CC1C(C)C(=O)C(OC)=C(OC)C1O.CCC(=O)C/C(C)=C/CC1C(C)C(=O)C(OC)=C(OC)C1O.CCC/C(C)=C/CC1C(C)C(=O)C(SC)=C(OC)C1O.COC1=C(OC)C(O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(C)=O)C(C)C1=O.COC1=C(OC)C(O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(C)=O)C(C)C1=O
InChIInChI=1S/C27H40O6.C26H40O5.2C25H38O5.C25H40O4.C20H32O4.C17H26O5.C16H26O3S/c1-16(10-9-11-17(2)14-22-15-18(3)20(5)32-22)12-13-23-19(4)24(29)26(30-7)27(31-8)25(23)33-21(6)28;1-16(9-8-10-17(2)15-21-13-12-18(3)20(5)31-21)11-14-22-19(4)23(27)25(29-6)26(30-7)24(22)28;2*1-16(12-9-13-18(3)20(5)26)10-8-11-17(2)14-15-21-19(4)22(27)24(29-6)25(30-7)23(21)28;1-8-17(2)11-9-12-18(3)13-10-14-19(4)15-16-21-20(5)22(26)24(28-6)25(29-7)23(21)27;1-7-13(2)9-8-10-14(3)11-12-16-15(4)17(21)19(23-5)20(24-6)18(16)22;1-6-12(18)9-10(2)7-8-13-11(3)14(19)16(21-4)17(22-5)15(13)20;1-6-7-10(2)8-9-12-11(3)13(17)16(20-5)15(19-4)14(12)18/h11-12,18-19,22-23,25H,5,9-10,13-15H2,1-4,6-8H3;10-11,18-19,21-22,24,28H,5,8-9,12-15H2,1-4,6-7H3;2*10,13-14,19,21,23,28H,8-9,11-12,15H2,1-7H3;11,13,15,20-21,23,27H,8-10,12,14,16H2,1-7H3;9,11,15-16,18,22H,7-8,10,12H2,1-6H3;7,11,13,15,20H,6,8-9H2,1-5H3;8,11-12,14,18H,6-7,9H2,1-5H3/b16-12+,17-11+;16-11+,17-10+;2*16-10+,17-14+,18-13+;17-11+,18-13+,19-15+;13-9+,14-11+;10-7+;10-8+/t18?,19-,22?,23-,25-;;;;;;;/m1......./s1
InChIKeyHCPIYBLCNXSEIO-SPKIGPMMSA-N
XLogP37.23
TPSA512.59 Ų
H-Bond Donors7
H-Bond Acceptors38
Rotatable Bonds73
Heavy Atoms219
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003080.26
LogP ≤ 537.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze 5-[(2E,6E)-3,7-dimethyl-8-(5-methyl-6-methylideneoxan-2-yl)octa-2,6-dienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;[(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate;5-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one;bis(4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E,10E)-3,7,11-trimethyl-12-oxotrideca-2,6,10-trienyl]cyclohex-2-en-1-one);4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E,10E)-3,7,11-trimethyltrideca-2,6,10-trienyl]cyclohex-2-en-1-one;4-hydroxy-3-methoxy-6-methyl-5-[(E)-3-methylhex-2-enyl]-2-methylsulfanylcyclohex-2-en-1-one with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[(2E,6E)-3,7-dimethyl-8-(5-methyl-6-methylideneoxan-2-yl)octa-2,6-dienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;[(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate;5-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one;bis(4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E,10E)-3,7,11-trimethyl-12-oxotrideca-2,6,10-trienyl]cyclohex-2-en-1-one);4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E,10E)-3,7,11-trimethyltrideca-2,6,10-trienyl]cyclohex-2-en-1-one;4-hydroxy-3-methoxy-6-methyl-5-[(E)-3-methylhex-2-enyl]-2-methylsulfanylcyclohex-2-en-1-one?
The IUPAC name of 5-[(2E,6E)-3,7-dimethyl-8-(5-methyl-6-methylideneoxan-2-yl)octa-2,6-dienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;[(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate;5-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one;bis(4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E,10E)-3,7,11-trimethyl-12-oxotrideca-2,6,10-trienyl]cyclohex-2-en-1-one);4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E,10E)-3,7,11-trimethyltrideca-2,6,10-trienyl]cyclohex-2-en-1-one;4-hydroxy-3-methoxy-6-methyl-5-[(E)-3-methylhex-2-enyl]-2-methylsulfanylcyclohex-2-en-1-one (CID 158439164) is 5-[(2E,6E)-3,7-dimethyl-8-(5-methyl-6-methylideneoxan-2-yl)octa-2,6-dienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;[(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate;5-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one;bis(4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E,10E)-3,7,11-trimethyl-12-oxotrideca-2,6,10-trienyl]cyclohex-2-en-1-one);4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E,10E)-3,7,11-trimethyltrideca-2,6,10-trienyl]cyclohex-2-en-1-one;4-hydroxy-3-methoxy-6-methyl-5-[(E)-3-methylhex-2-enyl]-2-methylsulfanylcyclohex-2-en-1-one.
What is the SMILES notation for 5-[(2E,6E)-3,7-dimethyl-8-(5-methyl-6-methylideneoxan-2-yl)octa-2,6-dienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;[(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate;5-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one;bis(4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E,10E)-3,7,11-trimethyl-12-oxotrideca-2,6,10-trienyl]cyclohex-2-en-1-one);4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E,10E)-3,7,11-trimethyltrideca-2,6,10-trienyl]cyclohex-2-en-1-one;4-hydroxy-3-methoxy-6-methyl-5-[(E)-3-methylhex-2-enyl]-2-methylsulfanylcyclohex-2-en-1-one?
The canonical SMILES for 5-[(2E,6E)-3,7-dimethyl-8-(5-methyl-6-methylideneoxan-2-yl)octa-2,6-dienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;[(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate;5-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one;bis(4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E,10E)-3,7,11-trimethyl-12-oxotrideca-2,6,10-trienyl]cyclohex-2-en-1-one);4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E,10E)-3,7,11-trimethyltrideca-2,6,10-trienyl]cyclohex-2-en-1-one;4-hydroxy-3-methoxy-6-methyl-5-[(E)-3-methylhex-2-enyl]-2-methylsulfanylcyclohex-2-en-1-one is C=C1OC(C/C(C)=C/CC/C(C)=C/CC2C(C)C(=O)C(OC)=C(OC)C2O)CCC1C.C=C1OC(C/C(C)=C/CC/C(C)=C/C[C@@H]2[C@@H](C)C(=O)C(OC)=C(OC)[C@@H]2OC(C)=O)CC1C.CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1C(C)C(=O)C(OC)=C(OC)C1O.CC/C(C)=C/CC/C(C)=C/CC1C(C)C(=O)C(OC)=C(OC)C1O.CCC(=O)C/C(C)=C/CC1C(C)C(=O)C(OC)=C(OC)C1O.CCC/C(C)=C/CC1C(C)C(=O)C(SC)=C(OC)C1O.COC1=C(OC)C(O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(C)=O)C(C)C1=O.COC1=C(OC)C(O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(C)=O)C(C)C1=O.
What is the InChIKey of 5-[(2E,6E)-3,7-dimethyl-8-(5-methyl-6-methylideneoxan-2-yl)octa-2,6-dienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;[(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate;5-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one;bis(4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E,10E)-3,7,11-trimethyl-12-oxotrideca-2,6,10-trienyl]cyclohex-2-en-1-one);4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E,10E)-3,7,11-trimethyltrideca-2,6,10-trienyl]cyclohex-2-en-1-one;4-hydroxy-3-methoxy-6-methyl-5-[(E)-3-methylhex-2-enyl]-2-methylsulfanylcyclohex-2-en-1-one?
The InChIKey is HCPIYBLCNXSEIO-SPKIGPMMSA-N. The full InChI is InChI=1S/C27H40O6.C26H40O5.2C25H38O5.C25H40O4.C20H32O4.C17H26O5.C16H26O3S/c1-16(10-9-11-17(2)14-22-15-18(3)20(5)32-22)12-13-23-19(4)24(29)26(30-7)27(31-8)25(23)33-21(6)28;1-16(9-8-10-17(2)15-21-13-12-18(3)20(5)31-21)11-14-22-19(4)23(27)25(29-6)26(30-7)24(22)28;2*1-16(12-9-13-18(3)20(5)26)10-8-11-17(2)14-15-21-19(4)22(27)24(29-6)25(30-7)23(21)28;1-8-17(2)11-9-12-18(3)13-10-14-19(4)15-16-21-20(5)22(26)24(28-6)25(29-7)23(21)27;1-7-13(2)9-8-10-14(3)11-12-16-15(4)17(21)19(23-5)20(24-6)18(16)22;1-6-12(18)9-10(2)7-8-13-11(3)14(19)16(21-4)17(22-5)15(13)20;1-6-7-10(2)8-9-12-11(3)13(17)16(20-5)15(19-4)14(12)18/h11-12,18-19,22-23,25H,5,9-10,13-15H2,1-4,6-8H3;10-11,18-19,21-22,24,28H,5,8-9,12-15H2,1-4,6-7H3;2*10,13-14,19,21,23,28H,8-9,11-12,15H2,1-7H3;11,13,15,20-21,23,27H,8-10,12,14,16H2,1-7H3;9,11,15-16,18,22H,7-8,10,12H2,1-6H3;7,11,13,15,20H,6,8-9H2,1-5H3;8,11-12,14,18H,6-7,9H2,1-5H3/b16-12+,17-11+;16-11+,17-10+;2*16-10+,17-14+,18-13+;17-11+,18-13+,19-15+;13-9+,14-11+;10-7+;10-8+/t18?,19-,22?,23-,25-;;;;;;;/m1......./s1.
What are the key properties of 5-[(2E,6E)-3,7-dimethyl-8-(5-methyl-6-methylideneoxan-2-yl)octa-2,6-dienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;[(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate;5-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one;bis(4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E,10E)-3,7,11-trimethyl-12-oxotrideca-2,6,10-trienyl]cyclohex-2-en-1-one);4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E,10E)-3,7,11-trimethyltrideca-2,6,10-trienyl]cyclohex-2-en-1-one;4-hydroxy-3-methoxy-6-methyl-5-[(E)-3-methylhex-2-enyl]-2-methylsulfanylcyclohex-2-en-1-one?
5-[(2E,6E)-3,7-dimethyl-8-(5-methyl-6-methylideneoxan-2-yl)octa-2,6-dienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;[(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate;5-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one;bis(4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E,10E)-3,7,11-trimethyl-12-oxotrideca-2,6,10-trienyl]cyclohex-2-en-1-one);4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E,10E)-3,7,11-trimethyltrideca-2,6,10-trienyl]cyclohex-2-en-1-one;4-hydroxy-3-methoxy-6-methyl-5-[(E)-3-methylhex-2-enyl]-2-methylsulfanylcyclohex-2-en-1-one has a molecular weight of 3080.26 g/mol, XLogP of 37.23, 73 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,6E)-3,7-dimethyl-8-(5-methyl-6-methylideneoxan-2-yl)octa-2,6-dienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;[(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate;5-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one;bis(4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E,10E)-3,7,11-trimethyl-12-oxotrideca-2,6,10-trienyl]cyclohex-2-en-1-one);4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E,10E)-3,7,11-trimethyltrideca-2,6,10-trienyl]cyclohex-2-en-1-one;4-hydroxy-3-methoxy-6-methyl-5-[(E)-3-methylhex-2-enyl]-2-methylsulfanylcyclohex-2-en-1-one is sourced from PubChem (CID 158439164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).