(1R,3E,5S,6S,7R)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

C38H50O5 — CID 25170291

IUPAC(1R,3E,5S,6S,7R)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
SMILESCC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)/C(=C(\O)c3cccc(O)c3)C(=O)[C@]1(CC=C(C)C)C2=O
InChIInChI=1S/C38H50O5/c1-24(2)12-11-19-36(9)29(16-15-25(3)4)23-37(20-17-26(5)6)33(41)31(32(40)28-13-10-14-30(39)22-28)34(42)38(36,35(37)43)21-18-27(7)8/h10,12-15,17-18,22,29,39-40H,11,16,19-21,23H2,1-9H3/b32-31+/t29-,36+,37+,38-/m1/s1
InChIKeyJBEXIOMALXGGLT-BWUXUIOHSA-N
MW586.81 g/mol
LogP9.20
Rot. Bonds10

About (1R,3E,5S,6S,7R)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

(1R,3E,5S,6S,7R)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (PubChem CID 25170291) has the molecular formula C38H50O5 and a molecular weight of 586.81 g/mol. Its IUPAC name is (1R,3E,5S,6S,7R)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6-methyl-1,5,7-tris(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-[hydroxy-(3-hydroxyphenyl)methylidene]-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
PubChem CID25170291
Molecular FormulaC38H50O5
Molecular Weight586.81 g/mol
Exact Mass586.37
IUPAC Name(1R,3E,5S,6S,7R)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
SMILESCC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)/C(=C(\O)c3cccc(O)c3)C(=O)[C@]1(CC=C(C)C)C2=O
InChIInChI=1S/C38H50O5/c1-24(2)12-11-19-36(9)29(16-15-25(3)4)23-37(20-17-26(5)6)33(41)31(32(40)28-13-10-14-30(39)22-28)34(42)38(36,35(37)43)21-18-27(7)8/h10,12-15,17-18,22,29,39-40H,11,16,19-21,23H2,1-9H3/b32-31+/t29-,36+,37+,38-/m1/s1
InChIKeyJBEXIOMALXGGLT-BWUXUIOHSA-N
XLogP9.20
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.81
LogP ≤ 59.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3E,5S,6S,7R)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6-methyl-1,5,7-tris(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-[hydroxy-(3-hydroxyphenyl)methylidene]-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (CID 25170291) is (1R,3E,5S,6S,7R)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6-methyl-1,5,7-tris(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-[hydroxy-(3-hydroxyphenyl)methylidene]-6-methyl-1,5,7-tris(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-[hydroxy-(3-hydroxyphenyl)methylidene]-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is CC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)/C(=C(\O)c3cccc(O)c3)C(=O)[C@]1(CC=C(C)C)C2=O.
What is the InChIKey of (1R,3E,5S,6S,7R)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The InChIKey is JBEXIOMALXGGLT-BWUXUIOHSA-N. The full InChI is InChI=1S/C38H50O5/c1-24(2)12-11-19-36(9)29(16-15-25(3)4)23-37(20-17-26(5)6)33(41)31(32(40)28-13-10-14-30(39)22-28)34(42)38(36,35(37)43)21-18-27(7)8/h10,12-15,17-18,22,29,39-40H,11,16,19-21,23H2,1-9H3/b32-31+/t29-,36+,37+,38-/m1/s1.
What are the key properties of (1R,3E,5S,6S,7R)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
(1R,3E,5S,6S,7R)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione has a molecular weight of 586.81 g/mol, XLogP of 9.20, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,5S,6S,7R)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is sourced from PubChem (CID 25170291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).