(5R,5aR,8aS,9S)-8,9-dihydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,8,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one;2-[[(4R,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]oxane-3,4,5-triol;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;(2R,4R,7E)-4,8-dimethyl-12-methylidene-3-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid

C119H160O22 — CID 159262430

About (5R,5aR,8aS,9S)-8,9-dihydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,8,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one;2-[[(4R,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]oxane-3,4,5-triol;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;(2R,4R,7E)-4,8-dimethyl-12-methylidene-3-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid

(5R,5aR,8aS,9S)-8,9-dihydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,8,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one;2-[[(4R,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]oxane-3,4,5-triol;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;(2R,4R,7E)-4,8-dimethyl-12-methylidene-3-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid (PubChem CID 159262430) has the molecular formula C119H160O22 and a molecular weight of 1942.57 g/mol. Its IUPAC name is (5R,5aR,8aS,9S)-8,9-dihydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,8,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one;2-[[(4R,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]oxane-3,4,5-triol;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;(2R,4R,7E)-4,8-dimethyl-12-methylidene-3-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid.

Molecular Properties

• Compound Name: (5R,5aR,8aS,9S)-8,9-dihydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,8,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one;2-[[(4R,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]oxane-3,4,5-triol;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;(2R,4R,7E)-4,8-dimethyl-12-methylidene-3-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid
• PubChem CID: 159262430
• Molecular Formula: C119H160O22
• Molecular Weight: 1942.57 g/mol
• Exact Mass: 1941.14
• IUPAC Name: (5R,5aR,8aS,9S)-8,9-dihydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,8,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one;2-[[(4R,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]oxane-3,4,5-triol;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;(2R,4R,7E)-4,8-dimethyl-12-methylidene-3-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid
• SMILES: C=C1C(=O)CC2C1CC/C(C)=C/CC[C@@]1(C)O[C@H]21.C=C1C(=O)OC2C[C@@H](C)[C@@H]3C=CC(O)[C@@]3(C)[C@@H](O)C12.CC(C)=C[C@H]1C[C@@H](C)[C@@H]2CC[C@@H](C)c3c(OC4OCC(O)C(O)C4O)c(O)c(C)c1c32.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
• InChI: InChI=1S/C25H36O6.C22H32O2.C21H20O6.C20H30O2.C16H22O2.C15H20O4/c1-11(2)8-15-9-13(4)16-7-6-12(3)18-20(16)19(15)14(5)21(27)24(18)31-25-23(29)22(28)17(26)10-30-25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-10-5-4-8-16(3)15(18-16)13-9-14(17)11(2)12(13)7-6-10;1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h8,12-13,15-17,22-23,25-29H,6-7,9-10H2,1-5H3;3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24);3-12,24-25H,13H2,1-2H3;3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22);5,12-13,15H,2,4,6-9H2,1,3H3;4-5,7,9-13,16-17H,2,6H2,1,3H3/b;4-3-,7-6-,10-9-,13-12-,16-15-,19-18-;7-3+,8-4+;4-3-,7-6-,10-9-,13-12-,16-15-;10-5+;/t12-,13-,15+,16+,17?,22?,23?,25?;;;;12?,13?,15-,16-;7-,9+,10?,11?,12?,13+,15+/m1...11/s1
• InChIKey: KWRINPRHUYYQEY-AETQDKFHSA-N
• XLogP: 23.96
• TPSA: 363.40 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 38
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1942.57
LogP ≤ 5	23.96
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,5aR,8aS,9S)-8,9-dihydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,8,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one;2-[[(4R,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]oxane-3,4,5-triol;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;(2R,4R,7E)-4,8-dimethyl-12-methylidene-3-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid?

The IUPAC name of (5R,5aR,8aS,9S)-8,9-dihydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,8,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one;2-[[(4R,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]oxane-3,4,5-triol;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;(2R,4R,7E)-4,8-dimethyl-12-methylidene-3-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid (CID 159262430) is (5R,5aR,8aS,9S)-8,9-dihydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,8,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one;2-[[(4R,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]oxane-3,4,5-triol;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;(2R,4R,7E)-4,8-dimethyl-12-methylidene-3-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid.

What is the SMILES notation for (5R,5aR,8aS,9S)-8,9-dihydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,8,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one;2-[[(4R,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]oxane-3,4,5-triol;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;(2R,4R,7E)-4,8-dimethyl-12-methylidene-3-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid?

The canonical SMILES for (5R,5aR,8aS,9S)-8,9-dihydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,8,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one;2-[[(4R,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]oxane-3,4,5-triol;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;(2R,4R,7E)-4,8-dimethyl-12-methylidene-3-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid is C=C1C(=O)CC2C1CC/C(C)=C/CC[C@@]1(C)O[C@H]21.C=C1C(=O)OC2C[C@@H](C)[C@@H]3C=CC(O)[C@@]3(C)[C@@H](O)C12.CC(C)=C[C@H]1C[C@@H](C)[C@@H]2CC[C@@H](C)c3c(OC4OCC(O)C(O)C4O)c(O)c(C)c1c32.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O.

What is the InChIKey of (5R,5aR,8aS,9S)-8,9-dihydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,8,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one;2-[[(4R,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]oxane-3,4,5-triol;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;(2R,4R,7E)-4,8-dimethyl-12-methylidene-3-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid?

The InChIKey is KWRINPRHUYYQEY-AETQDKFHSA-N. The full InChI is InChI=1S/C25H36O6.C22H32O2.C21H20O6.C20H30O2.C16H22O2.C15H20O4/c1-11(2)8-15-9-13(4)16-7-6-12(3)18-20(16)19(15)14(5)21(27)24(18)31-25-23(29)22(28)17(26)10-30-25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-10-5-4-8-16(3)15(18-16)13-9-14(17)11(2)12(13)7-6-10;1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h8,12-13,15-17,22-23,25-29H,6-7,9-10H2,1-5H3;3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24);3-12,24-25H,13H2,1-2H3;3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22);5,12-13,15H,2,4,6-9H2,1,3H3;4-5,7,9-13,16-17H,2,6H2,1,3H3/b;4-3-,7-6-,10-9-,13-12-,16-15-,19-18-;7-3+,8-4+;4-3-,7-6-,10-9-,13-12-,16-15-;10-5+;/t12-,13-,15+,16+,17?,22?,23?,25?;;;;12?,13?,15-,16-;7-,9+,10?,11?,12?,13+,15+/m1...11/s1.

What are the key properties of (5R,5aR,8aS,9S)-8,9-dihydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,8,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one;2-[[(4R,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]oxane-3,4,5-triol;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;(2R,4R,7E)-4,8-dimethyl-12-methylidene-3-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid?

(5R,5aR,8aS,9S)-8,9-dihydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,8,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one;2-[[(4R,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]oxane-3,4,5-triol;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;(2R,4R,7E)-4,8-dimethyl-12-methylidene-3-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid has a molecular weight of 1942.57 g/mol, XLogP of 23.96, 38 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,5aR,8aS,9S)-8,9-dihydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,8,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one;2-[[(4R,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]oxane-3,4,5-triol;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;(2R,4R,7E)-4,8-dimethyl-12-methylidene-3-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid is sourced from PubChem (CID 159262430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).