4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,9-dione

C29H44O4 — CID 57324945

IUPAC4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,9-dione
SMILESCC(C)=CCC1CC2(CC=C(C)C)C(=O)C(C(=O)C(C)C)(C(=O)C(CC=C(C)C)C2O)C1C
InChIInChI=1S/C29H44O4/c1-17(2)10-12-22-16-28(15-14-19(5)6)25(31)23(13-11-18(3)4)26(32)29(21(22)9,27(28)33)24(30)20(7)8/h10-11,14,20-23,25,31H,12-13,15-16H2,1-9H3
InChIKeyKUGSZOIQWIBXCH-UHFFFAOYSA-N
MW456.67 g/mol
LogP6.04
Rot. Bonds8

About 4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,9-dione

4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,9-dione (PubChem CID 57324945) has the molecular formula C29H44O4 and a molecular weight of 456.67 g/mol. Its IUPAC name is 4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,9-dione.

Molecular Properties

Compound Name4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,9-dione
PubChem CID57324945
Molecular FormulaC29H44O4
Molecular Weight456.67 g/mol
Exact Mass456.32
IUPAC Name4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,9-dione
SMILESCC(C)=CCC1CC2(CC=C(C)C)C(=O)C(C(=O)C(C)C)(C(=O)C(CC=C(C)C)C2O)C1C
InChIInChI=1S/C29H44O4/c1-17(2)10-12-22-16-28(15-14-19(5)6)25(31)23(13-11-18(3)4)26(32)29(21(22)9,27(28)33)24(30)20(7)8/h10-11,14,20-23,25,31H,12-13,15-16H2,1-9H3
InChIKeyKUGSZOIQWIBXCH-UHFFFAOYSA-N
XLogP6.04
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,9-dione?
The IUPAC name of 4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,9-dione (CID 57324945) is 4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,9-dione.
What is the SMILES notation for 4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,9-dione?
The canonical SMILES for 4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,9-dione is CC(C)=CCC1CC2(CC=C(C)C)C(=O)C(C(=O)C(C)C)(C(=O)C(CC=C(C)C)C2O)C1C.
What is the InChIKey of 4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,9-dione?
The InChIKey is KUGSZOIQWIBXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O4/c1-17(2)10-12-22-16-28(15-14-19(5)6)25(31)23(13-11-18(3)4)26(32)29(21(22)9,27(28)33)24(30)20(7)8/h10-11,14,20-23,25,31H,12-13,15-16H2,1-9H3.
What are the key properties of 4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,9-dione?
4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,9-dione has a molecular weight of 456.67 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,9-dione is sourced from PubChem (CID 57324945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).