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

C31H46O3 — CID 171355010

IUPAC(1S,5R,7R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
SMILESCC(C)=CCC/C(C)=C/C[C@@H]1C[C@@]2(CC=C(C)C)C(=O)CC(=O)[C@](CC=C(C)C)(C2=O)C1(C)C
InChIInChI=1S/C31H46O3/c1-21(2)11-10-12-24(7)13-14-25-20-30(17-15-22(3)4)26(32)19-27(33)31(28(30)34,29(25,8)9)18-16-23(5)6/h11,13,15-16,25H,10,12,14,17-20H2,1-9H3/b24-13+/t25-,30+,31-/m1/s1
InChIKeyJQFMVPNQMYEIJZ-FOFJAFQWSA-N
MW466.71 g/mol
LogP7.91
Rot. Bonds9

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

(1S,5R,7R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (PubChem CID 171355010) has the molecular formula C31H46O3 and a molecular weight of 466.71 g/mol. Its IUPAC name is (1S,5R,7R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.

Molecular Properties

Compound Name(1S,5R,7R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
PubChem CID171355010
Molecular FormulaC31H46O3
Molecular Weight466.71 g/mol
Exact Mass466.34
IUPAC Name(1S,5R,7R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
SMILESCC(C)=CCC/C(C)=C/C[C@@H]1C[C@@]2(CC=C(C)C)C(=O)CC(=O)[C@](CC=C(C)C)(C2=O)C1(C)C
InChIInChI=1S/C31H46O3/c1-21(2)11-10-12-24(7)13-14-25-20-30(17-15-22(3)4)26(32)19-27(33)31(28(30)34,29(25,8)9)18-16-23(5)6/h11,13,15-16,25H,10,12,14,17-20H2,1-9H3/b24-13+/t25-,30+,31-/m1/s1
InChIKeyJQFMVPNQMYEIJZ-FOFJAFQWSA-N
XLogP7.91
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.71
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5R,7R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The IUPAC name of (1S,5R,7R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (CID 171355010) is (1S,5R,7R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.
What is the SMILES notation for (1S,5R,7R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The canonical SMILES for (1S,5R,7R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is CC(C)=CCC/C(C)=C/C[C@@H]1C[C@@]2(CC=C(C)C)C(=O)CC(=O)[C@](CC=C(C)C)(C2=O)C1(C)C.
What is the InChIKey of (1S,5R,7R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The InChIKey is JQFMVPNQMYEIJZ-FOFJAFQWSA-N. The full InChI is InChI=1S/C31H46O3/c1-21(2)11-10-12-24(7)13-14-25-20-30(17-15-22(3)4)26(32)19-27(33)31(28(30)34,29(25,8)9)18-16-23(5)6/h11,13,15-16,25H,10,12,14,17-20H2,1-9H3/b24-13+/t25-,30+,31-/m1/s1.
What are the key properties of (1S,5R,7R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
(1S,5R,7R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione has a molecular weight of 466.71 g/mol, XLogP of 7.91, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is sourced from PubChem (CID 171355010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).