(1S,5R,7R,8S)-1-butanoyl-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

C35H52O4 — CID 46839355

About (1S,5R,7R,8S)-1-butanoyl-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

(1S,5R,7R,8S)-1-butanoyl-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (PubChem CID 46839355) has the molecular formula C35H52O4 and a molecular weight of 536.80 g/mol. Its IUPAC name is (1S,5R,7R,8S)-1-butanoyl-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.

Molecular Properties

• Compound Name: (1S,5R,7R,8S)-1-butanoyl-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
• PubChem CID: 46839355
• Molecular Formula: C35H52O4
• Molecular Weight: 536.80 g/mol
• Exact Mass: 536.39
• IUPAC Name: (1S,5R,7R,8S)-1-butanoyl-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
• SMILES: CCCC(=O)[C@]12C(=O)C(CC=C(C)C)=C(O)[C@@](CC=C(C)C)(C[C@@H](CC=C(C)C)[C@]1(C)CCC=C(C)C)C2=O
• InChI: InChI=1S/C35H52O4/c1-11-13-29(36)35-31(38)28(18-16-25(6)7)30(37)34(32(35)39,21-19-26(8)9)22-27(17-15-24(4)5)33(35,10)20-12-14-23(2)3/h14-16,19,27,37H,11-13,17-18,20-22H2,1-10H3/t27-,33+,34-,35-/m1/s1
• InChIKey: RDEVUJPZGWFVRQ-UFSQBELCSA-N
• XLogP: 9.13
• TPSA: 71.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.80
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R,8S)-1-butanoyl-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?

The IUPAC name of (1S,5R,7R,8S)-1-butanoyl-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (CID 46839355) is (1S,5R,7R,8S)-1-butanoyl-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.

What is the SMILES notation for (1S,5R,7R,8S)-1-butanoyl-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?

The canonical SMILES for (1S,5R,7R,8S)-1-butanoyl-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is CCCC(=O)[C@]12C(=O)C(CC=C(C)C)=C(O)[C@@](CC=C(C)C)(C[C@@H](CC=C(C)C)[C@]1(C)CCC=C(C)C)C2=O.

What is the InChIKey of (1S,5R,7R,8S)-1-butanoyl-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?

The InChIKey is RDEVUJPZGWFVRQ-UFSQBELCSA-N. The full InChI is InChI=1S/C35H52O4/c1-11-13-29(36)35-31(38)28(18-16-25(6)7)30(37)34(32(35)39,21-19-26(8)9)22-27(17-15-24(4)5)33(35,10)20-12-14-23(2)3/h14-16,19,27,37H,11-13,17-18,20-22H2,1-10H3/t27-,33+,34-,35-/m1/s1.

What are the key properties of (1S,5R,7R,8S)-1-butanoyl-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?

(1S,5R,7R,8S)-1-butanoyl-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione has a molecular weight of 536.80 g/mol, XLogP of 9.13, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,7R,8S)-1-butanoyl-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is sourced from PubChem (CID 46839355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).