(1R,3S,5S,6R,7S)-3,6-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,4,9-trione

C36H54O4 — CID 44559694

IUPAC(1R,3S,5S,6R,7S)-3,6-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)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)(CC=C(C)C)C(=O)[C@]1(C(=O)C(C)C)C2=O
InChIInChI=1S/C36H54O4/c1-23(2)14-13-19-34(12)28(16-15-24(3)4)22-35(21-18-26(7)8)30(38)33(11,20-17-25(5)6)31(39)36(34,32(35)40)29(37)27(9)10/h14-15,17-18,27-28H,13,16,19-22H2,1-12H3/t28-,33-,34+,35+,36+/m0/s1
InChIKeyHMBOUVNSIVRGPO-OSNKRYAHSA-N
MW550.82 g/mol
LogP8.75
Rot. Bonds11

About (1R,3S,5S,6R,7S)-3,6-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,4,9-trione

(1R,3S,5S,6R,7S)-3,6-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,4,9-trione (PubChem CID 44559694) has the molecular formula C36H54O4 and a molecular weight of 550.82 g/mol. Its IUPAC name is (1R,3S,5S,6R,7S)-3,6-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,4,9-trione.

Molecular Properties

Compound Name(1R,3S,5S,6R,7S)-3,6-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,4,9-trione
PubChem CID44559694
Molecular FormulaC36H54O4
Molecular Weight550.82 g/mol
Exact Mass550.40
IUPAC Name(1R,3S,5S,6R,7S)-3,6-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)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)(CC=C(C)C)C(=O)[C@]1(C(=O)C(C)C)C2=O
InChIInChI=1S/C36H54O4/c1-23(2)14-13-19-34(12)28(16-15-24(3)4)22-35(21-18-26(7)8)30(38)33(11,20-17-25(5)6)31(39)36(34,32(35)40)29(37)27(9)10/h14-15,17-18,27-28H,13,16,19-22H2,1-12H3/t28-,33-,34+,35+,36+/m0/s1
InChIKeyHMBOUVNSIVRGPO-OSNKRYAHSA-N
XLogP8.75
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.82
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3S,5S,6R,7S)-3,6-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,4,9-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S,6R,7S)-3,6-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The IUPAC name of (1R,3S,5S,6R,7S)-3,6-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,4,9-trione (CID 44559694) is (1R,3S,5S,6R,7S)-3,6-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,4,9-trione.
What is the SMILES notation for (1R,3S,5S,6R,7S)-3,6-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The canonical SMILES for (1R,3S,5S,6R,7S)-3,6-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)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)(CC=C(C)C)C(=O)[C@]1(C(=O)C(C)C)C2=O.
What is the InChIKey of (1R,3S,5S,6R,7S)-3,6-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The InChIKey is HMBOUVNSIVRGPO-OSNKRYAHSA-N. The full InChI is InChI=1S/C36H54O4/c1-23(2)14-13-19-34(12)28(16-15-24(3)4)22-35(21-18-26(7)8)30(38)33(11,20-17-25(5)6)31(39)36(34,32(35)40)29(37)27(9)10/h14-15,17-18,27-28H,13,16,19-22H2,1-12H3/t28-,33-,34+,35+,36+/m0/s1.
What are the key properties of (1R,3S,5S,6R,7S)-3,6-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,4,9-trione?
(1R,3S,5S,6R,7S)-3,6-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,4,9-trione has a molecular weight of 550.82 g/mol, XLogP of 8.75, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S,6R,7S)-3,6-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,4,9-trione is sourced from PubChem (CID 44559694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).