[(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] benzoate

C27H30O5 — CID 166634268

IUPAC[(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] benzoate
SMILESC=C1C(=O)C2=C[C@H]1CCC(=O)[C@]1(C)C(=O)CCC(C)(C)[C@H]1C[C@H]2OC(=O)c1ccccc1
InChIInChI=1S/C27H30O5/c1-16-18-10-11-22(28)27(4)21(26(2,3)13-12-23(27)29)15-20(19(14-18)24(16)30)32-25(31)17-8-6-5-7-9-17/h5-9,14,18,20-21H,1,10-13,15H2,2-4H3/t18-,20-,21-,27-/m1/s1
InChIKeyIDLSLOREIGPSNA-YOGNJOHTSA-N
MW434.53 g/mol
LogP4.66
Rot. Bonds2

About [(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] benzoate

[(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] benzoate (PubChem CID 166634268) has the molecular formula C27H30O5 and a molecular weight of 434.53 g/mol. Its IUPAC name is [(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] benzoate.

Molecular Properties

Compound Name[(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] benzoate
PubChem CID166634268
Molecular FormulaC27H30O5
Molecular Weight434.53 g/mol
Exact Mass434.21
IUPAC Name[(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] benzoate
SMILESC=C1C(=O)C2=C[C@H]1CCC(=O)[C@]1(C)C(=O)CCC(C)(C)[C@H]1C[C@H]2OC(=O)c1ccccc1
InChIInChI=1S/C27H30O5/c1-16-18-10-11-22(28)27(4)21(26(2,3)13-12-23(27)29)15-20(19(14-18)24(16)30)32-25(31)17-8-6-5-7-9-17/h5-9,14,18,20-21H,1,10-13,15H2,2-4H3/t18-,20-,21-,27-/m1/s1
InChIKeyIDLSLOREIGPSNA-YOGNJOHTSA-N
XLogP4.66
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] benzoate?
The IUPAC name of [(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] benzoate (CID 166634268) is [(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] benzoate.
What is the SMILES notation for [(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] benzoate?
The canonical SMILES for [(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] benzoate is C=C1C(=O)C2=C[C@H]1CCC(=O)[C@]1(C)C(=O)CCC(C)(C)[C@H]1C[C@H]2OC(=O)c1ccccc1.
What is the InChIKey of [(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] benzoate?
The InChIKey is IDLSLOREIGPSNA-YOGNJOHTSA-N. The full InChI is InChI=1S/C27H30O5/c1-16-18-10-11-22(28)27(4)21(26(2,3)13-12-23(27)29)15-20(19(14-18)24(16)30)32-25(31)17-8-6-5-7-9-17/h5-9,14,18,20-21H,1,10-13,15H2,2-4H3/t18-,20-,21-,27-/m1/s1.
What are the key properties of [(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] benzoate?
[(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] benzoate has a molecular weight of 434.53 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] benzoate is sourced from PubChem (CID 166634268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).