[(1R,5S,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-2-bicyclo[3.3.1]non-2-enyl] acetate

C37H54O5 — CID 44559683

IUPAC[(1R,5S,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-2-bicyclo[3.3.1]non-2-enyl] acetate
SMILESCC(=O)OC1=C(CC=C(C)C)C(=O)[C@]2(C(=O)C(C)C)C(=O)[C@]1(CC=C(C)C)C[C@H](CC=C(C)C)[C@@]2(C)CCC=C(C)C
InChIInChI=1S/C37H54O5/c1-23(2)14-13-20-35(12)29(17-15-24(3)4)22-36(21-19-26(7)8)33(42-28(11)38)30(18-16-25(5)6)32(40)37(35,34(36)41)31(39)27(9)10/h14-16,19,27,29H,13,17-18,20-22H2,1-12H3/t29-,35+,36+,37+/m0/s1
InChIKeyJZPNZEVHKFXJKG-NVGSILRDSA-N
MW578.83 g/mol
LogP8.99
Rot. Bonds12

About [(1R,5S,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-2-bicyclo[3.3.1]non-2-enyl] acetate

[(1R,5S,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-2-bicyclo[3.3.1]non-2-enyl] acetate (PubChem CID 44559683) has the molecular formula C37H54O5 and a molecular weight of 578.83 g/mol. Its IUPAC name is [(1R,5S,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-2-bicyclo[3.3.1]non-2-enyl] acetate.

Molecular Properties

Compound Name[(1R,5S,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-2-bicyclo[3.3.1]non-2-enyl] acetate
PubChem CID44559683
Molecular FormulaC37H54O5
Molecular Weight578.83 g/mol
Exact Mass578.40
IUPAC Name[(1R,5S,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-2-bicyclo[3.3.1]non-2-enyl] acetate
SMILESCC(=O)OC1=C(CC=C(C)C)C(=O)[C@]2(C(=O)C(C)C)C(=O)[C@]1(CC=C(C)C)C[C@H](CC=C(C)C)[C@@]2(C)CCC=C(C)C
InChIInChI=1S/C37H54O5/c1-23(2)14-13-20-35(12)29(17-15-24(3)4)22-36(21-19-26(7)8)33(42-28(11)38)30(18-16-25(5)6)32(40)37(35,34(36)41)31(39)27(9)10/h14-16,19,27,29H,13,17-18,20-22H2,1-12H3/t29-,35+,36+,37+/m0/s1
InChIKeyJZPNZEVHKFXJKG-NVGSILRDSA-N
XLogP8.99
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.83
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,5S,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-2-bicyclo[3.3.1]non-2-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-2-bicyclo[3.3.1]non-2-enyl] acetate?
The IUPAC name of [(1R,5S,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-2-bicyclo[3.3.1]non-2-enyl] acetate (CID 44559683) is [(1R,5S,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-2-bicyclo[3.3.1]non-2-enyl] acetate.
What is the SMILES notation for [(1R,5S,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-2-bicyclo[3.3.1]non-2-enyl] acetate?
The canonical SMILES for [(1R,5S,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-2-bicyclo[3.3.1]non-2-enyl] acetate is CC(=O)OC1=C(CC=C(C)C)C(=O)[C@]2(C(=O)C(C)C)C(=O)[C@]1(CC=C(C)C)C[C@H](CC=C(C)C)[C@@]2(C)CCC=C(C)C.
What is the InChIKey of [(1R,5S,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-2-bicyclo[3.3.1]non-2-enyl] acetate?
The InChIKey is JZPNZEVHKFXJKG-NVGSILRDSA-N. The full InChI is InChI=1S/C37H54O5/c1-23(2)14-13-20-35(12)29(17-15-24(3)4)22-36(21-19-26(7)8)33(42-28(11)38)30(18-16-25(5)6)32(40)37(35,34(36)41)31(39)27(9)10/h14-16,19,27,29H,13,17-18,20-22H2,1-12H3/t29-,35+,36+,37+/m0/s1.
What are the key properties of [(1R,5S,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-2-bicyclo[3.3.1]non-2-enyl] acetate?
[(1R,5S,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-2-bicyclo[3.3.1]non-2-enyl] acetate has a molecular weight of 578.83 g/mol, XLogP of 8.99, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-4,9-dioxo-2-bicyclo[3.3.1]non-2-enyl] acetate is sourced from PubChem (CID 44559683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).