[(1R,2R)-16-hydroxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,18,19-trioxo-1-bicyclo[13.2.2]nonadeca-4,8,12,15-tetraenyl] acetate

C28H36O6 — CID 162896373

IUPAC[(1R,2R)-16-hydroxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,18,19-trioxo-1-bicyclo[13.2.2]nonadeca-4,8,12,15-tetraenyl] acetate
SMILESCC(=O)O[C@@]12C(=O)C(=O)C(=C(O)C1=O)CC=C(C)CCC=C(C)CCC=C(C)CC2C=C(C)C
InChIInChI=1S/C28H36O6/c1-17(2)15-22-16-20(5)12-8-10-18(3)9-7-11-19(4)13-14-23-24(30)26(32)28(22,34-21(6)29)27(33)25(23)31/h9,12-13,15,22,30H,7-8,10-11,14,16H2,1-6H3/t22?,28-/m1/s1
InChIKeyBFLVHVWVDWTKSG-AALRHGRASA-N
MW468.59 g/mol
LogP5.60
Rot. Bonds2

About [(1R,2R)-16-hydroxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,18,19-trioxo-1-bicyclo[13.2.2]nonadeca-4,8,12,15-tetraenyl] acetate

[(1R,2R)-16-hydroxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,18,19-trioxo-1-bicyclo[13.2.2]nonadeca-4,8,12,15-tetraenyl] acetate (PubChem CID 162896373) has the molecular formula C28H36O6 and a molecular weight of 468.59 g/mol. Its IUPAC name is [(1R,2R)-16-hydroxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,18,19-trioxo-1-bicyclo[13.2.2]nonadeca-4,8,12,15-tetraenyl] acetate.

Molecular Properties

Compound Name[(1R,2R)-16-hydroxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,18,19-trioxo-1-bicyclo[13.2.2]nonadeca-4,8,12,15-tetraenyl] acetate
PubChem CID162896373
Molecular FormulaC28H36O6
Molecular Weight468.59 g/mol
Exact Mass468.25
IUPAC Name[(1R,2R)-16-hydroxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,18,19-trioxo-1-bicyclo[13.2.2]nonadeca-4,8,12,15-tetraenyl] acetate
SMILESCC(=O)O[C@@]12C(=O)C(=O)C(=C(O)C1=O)CC=C(C)CCC=C(C)CCC=C(C)CC2C=C(C)C
InChIInChI=1S/C28H36O6/c1-17(2)15-22-16-20(5)12-8-10-18(3)9-7-11-19(4)13-14-23-24(30)26(32)28(22,34-21(6)29)27(33)25(23)31/h9,12-13,15,22,30H,7-8,10-11,14,16H2,1-6H3/t22?,28-/m1/s1
InChIKeyBFLVHVWVDWTKSG-AALRHGRASA-N
XLogP5.60
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-16-hydroxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,18,19-trioxo-1-bicyclo[13.2.2]nonadeca-4,8,12,15-tetraenyl] acetate?
The IUPAC name of [(1R,2R)-16-hydroxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,18,19-trioxo-1-bicyclo[13.2.2]nonadeca-4,8,12,15-tetraenyl] acetate (CID 162896373) is [(1R,2R)-16-hydroxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,18,19-trioxo-1-bicyclo[13.2.2]nonadeca-4,8,12,15-tetraenyl] acetate.
What is the SMILES notation for [(1R,2R)-16-hydroxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,18,19-trioxo-1-bicyclo[13.2.2]nonadeca-4,8,12,15-tetraenyl] acetate?
The canonical SMILES for [(1R,2R)-16-hydroxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,18,19-trioxo-1-bicyclo[13.2.2]nonadeca-4,8,12,15-tetraenyl] acetate is CC(=O)O[C@@]12C(=O)C(=O)C(=C(O)C1=O)CC=C(C)CCC=C(C)CCC=C(C)CC2C=C(C)C.
What is the InChIKey of [(1R,2R)-16-hydroxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,18,19-trioxo-1-bicyclo[13.2.2]nonadeca-4,8,12,15-tetraenyl] acetate?
The InChIKey is BFLVHVWVDWTKSG-AALRHGRASA-N. The full InChI is InChI=1S/C28H36O6/c1-17(2)15-22-16-20(5)12-8-10-18(3)9-7-11-19(4)13-14-23-24(30)26(32)28(22,34-21(6)29)27(33)25(23)31/h9,12-13,15,22,30H,7-8,10-11,14,16H2,1-6H3/t22?,28-/m1/s1.
What are the key properties of [(1R,2R)-16-hydroxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,18,19-trioxo-1-bicyclo[13.2.2]nonadeca-4,8,12,15-tetraenyl] acetate?
[(1R,2R)-16-hydroxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,18,19-trioxo-1-bicyclo[13.2.2]nonadeca-4,8,12,15-tetraenyl] acetate has a molecular weight of 468.59 g/mol, XLogP of 5.60, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-16-hydroxy-4,8,12-trimethyl-2-(2-methylprop-1-enyl)-17,18,19-trioxo-1-bicyclo[13.2.2]nonadeca-4,8,12,15-tetraenyl] acetate is sourced from PubChem (CID 162896373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).