(1R,3E,5S,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

C43H58O7 — CID 134152018

About (1R,3E,5S,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

(1R,3E,5S,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (PubChem CID 134152018) has the molecular formula C43H58O7 and a molecular weight of 686.93 g/mol. Its IUPAC name is (1R,3E,5S,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.

Molecular Properties

• Compound Name: (1R,3E,5S,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
• PubChem CID: 134152018
• Molecular Formula: C43H58O7
• Molecular Weight: 686.93 g/mol
• Exact Mass: 686.42
• IUPAC Name: (1R,3E,5S,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
• SMILES: C=C(C)[C@H](O)CC/C(C)=C/C[C@@H]1C[C@@]2(CC=C(C)C)C(=O)/C(=C(\O)c3ccc(O)c(O)c3)C(=O)[C@](CC=C(C)C)(C2=O)[C@@]1(C)CCC=C(C)C
• InChI: InChI=1S/C43H58O7/c1-26(2)12-11-21-41(10)32(16-13-30(9)14-17-33(44)29(7)8)25-42(22-19-27(3)4)38(48)36(37(47)31-15-18-34(45)35(46)24-31)39(49)43(41,40(42)50)23-20-28(5)6/h12-13,15,18-20,24,32-33,44-47H,7,11,14,16-17,21-23,25H2,1-6,8-10H3/b30-13+,37-36+/t32-,33-,41+,42+,43-/m1/s1
• InChIKey: HVIQMEAAHWPDBF-QTXILPPJSA-N
• XLogP: 9.60
• TPSA: 132.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.93
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3E,5S,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?

The IUPAC name of (1R,3E,5S,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (CID 134152018) is (1R,3E,5S,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.

What is the SMILES notation for (1R,3E,5S,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?

The canonical SMILES for (1R,3E,5S,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is C=C(C)[C@H](O)CC/C(C)=C/C[C@@H]1C[C@@]2(CC=C(C)C)C(=O)/C(=C(\O)c3ccc(O)c(O)c3)C(=O)[C@](CC=C(C)C)(C2=O)[C@@]1(C)CCC=C(C)C.

What is the InChIKey of (1R,3E,5S,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?

The InChIKey is HVIQMEAAHWPDBF-QTXILPPJSA-N. The full InChI is InChI=1S/C43H58O7/c1-26(2)12-11-21-41(10)32(16-13-30(9)14-17-33(44)29(7)8)25-42(22-19-27(3)4)38(48)36(37(47)31-15-18-34(45)35(46)24-31)39(49)43(41,40(42)50)23-20-28(5)6/h12-13,15,18-20,24,32-33,44-47H,7,11,14,16-17,21-23,25H2,1-6,8-10H3/b30-13+,37-36+/t32-,33-,41+,42+,43-/m1/s1.

What are the key properties of (1R,3E,5S,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?

(1R,3E,5S,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione has a molecular weight of 686.93 g/mol, XLogP of 9.60, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3E,5S,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is sourced from PubChem (CID 134152018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).