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

C31H46O3 — CID 171354269

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

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

(1S,5R,7R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (PubChem CID 171354269) has the molecular formula C31H46O3 and a molecular weight of 466.71 g/mol. Its IUPAC name is (1S,5R,7R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.

Molecular Properties

Compound Name(1S,5R,7R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
PubChem CID171354269
Molecular FormulaC31H46O3
Molecular Weight466.71 g/mol
Exact Mass466.34
IUPAC Name(1S,5R,7R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
SMILESCC(C)=CCC/C(C)=C/C[C@]12C(=O)CC(=O)[C@](CC=C(C)C)(C[C@@H](CC=C(C)C)C1(C)C)C2=O
InChIInChI=1S/C31H46O3/c1-21(2)11-10-12-24(7)16-18-31-27(33)19-26(32)30(28(31)34,17-15-23(5)6)20-25(29(31,8)9)14-13-22(3)4/h11,13,15-16,25H,10,12,14,17-20H2,1-9H3/b24-16+/t25-,30+,31-/m1/s1
InChIKeyQCHIVSZSANBXDS-OZTAVCCBSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The IUPAC name of (1S,5R,7R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (CID 171354269) is (1S,5R,7R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.
What is the SMILES notation for (1S,5R,7R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The canonical SMILES for (1S,5R,7R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is CC(C)=CCC/C(C)=C/C[C@]12C(=O)CC(=O)[C@](CC=C(C)C)(C[C@@H](CC=C(C)C)C1(C)C)C2=O.
What is the InChIKey of (1S,5R,7R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The InChIKey is QCHIVSZSANBXDS-OZTAVCCBSA-N. The full InChI is InChI=1S/C31H46O3/c1-21(2)11-10-12-24(7)16-18-31-27(33)19-26(32)30(28(31)34,17-15-23(5)6)20-25(29(31,8)9)14-13-22(3)4/h11,13,15-16,25H,10,12,14,17-20H2,1-9H3/b24-16+/t25-,30+,31-/m1/s1.
What are the key properties of (1S,5R,7R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
(1S,5R,7R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,7-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)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is sourced from PubChem (CID 171354269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).