[(1S,8R,9S,11S,12R,15R,16R)-1,5,9,16-tetramethyl-14-oxo-11-tetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dienyl] acetate

C22H30O3 — CID 53348239

IUPAC[(1S,8R,9S,11S,12R,15R,16R)-1,5,9,16-tetramethyl-14-oxo-11-tetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dienyl] acetate
SMILESCC(=O)O[C@H]1C[C@H](C)[C@H]2CC=C(C)C3=CC[C@]4(C)C(=O)C[C@@H]1[C@@]2(C)[C@H]34
InChIInChI=1S/C22H30O3/c1-12-6-7-16-13(2)10-18(25-14(3)23)17-11-19(24)21(4)9-8-15(12)20(21)22(16,17)5/h6,8,13,16-18,20H,7,9-11H2,1-5H3/t13-,16+,17-,18-,20+,21+,22-/m0/s1
InChIKeyIUBCDTFREQUAAM-HAVWPOOFSA-N
MW342.48 g/mol
LogP4.47
Rot. Bonds1

About [(1S,8R,9S,11S,12R,15R,16R)-1,5,9,16-tetramethyl-14-oxo-11-tetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dienyl] acetate

[(1S,8R,9S,11S,12R,15R,16R)-1,5,9,16-tetramethyl-14-oxo-11-tetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dienyl] acetate (PubChem CID 53348239) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is [(1S,8R,9S,11S,12R,15R,16R)-1,5,9,16-tetramethyl-14-oxo-11-tetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dienyl] acetate.

Molecular Properties

Compound Name[(1S,8R,9S,11S,12R,15R,16R)-1,5,9,16-tetramethyl-14-oxo-11-tetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dienyl] acetate
PubChem CID53348239
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name[(1S,8R,9S,11S,12R,15R,16R)-1,5,9,16-tetramethyl-14-oxo-11-tetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dienyl] acetate
SMILESCC(=O)O[C@H]1C[C@H](C)[C@H]2CC=C(C)C3=CC[C@]4(C)C(=O)C[C@@H]1[C@@]2(C)[C@H]34
InChIInChI=1S/C22H30O3/c1-12-6-7-16-13(2)10-18(25-14(3)23)17-11-19(24)21(4)9-8-15(12)20(21)22(16,17)5/h6,8,13,16-18,20H,7,9-11H2,1-5H3/t13-,16+,17-,18-,20+,21+,22-/m0/s1
InChIKeyIUBCDTFREQUAAM-HAVWPOOFSA-N
XLogP4.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,8R,9S,11S,12R,15R,16R)-1,5,9,16-tetramethyl-14-oxo-11-tetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dienyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,8R,9S,11S,12R,15R,16R)-1,5,9,16-tetramethyl-14-oxo-11-tetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dienyl] acetate?
The IUPAC name of [(1S,8R,9S,11S,12R,15R,16R)-1,5,9,16-tetramethyl-14-oxo-11-tetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dienyl] acetate (CID 53348239) is [(1S,8R,9S,11S,12R,15R,16R)-1,5,9,16-tetramethyl-14-oxo-11-tetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dienyl] acetate.
What is the SMILES notation for [(1S,8R,9S,11S,12R,15R,16R)-1,5,9,16-tetramethyl-14-oxo-11-tetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dienyl] acetate?
The canonical SMILES for [(1S,8R,9S,11S,12R,15R,16R)-1,5,9,16-tetramethyl-14-oxo-11-tetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dienyl] acetate is CC(=O)O[C@H]1C[C@H](C)[C@H]2CC=C(C)C3=CC[C@]4(C)C(=O)C[C@@H]1[C@@]2(C)[C@H]34.
What is the InChIKey of [(1S,8R,9S,11S,12R,15R,16R)-1,5,9,16-tetramethyl-14-oxo-11-tetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dienyl] acetate?
The InChIKey is IUBCDTFREQUAAM-HAVWPOOFSA-N. The full InChI is InChI=1S/C22H30O3/c1-12-6-7-16-13(2)10-18(25-14(3)23)17-11-19(24)21(4)9-8-15(12)20(21)22(16,17)5/h6,8,13,16-18,20H,7,9-11H2,1-5H3/t13-,16+,17-,18-,20+,21+,22-/m0/s1.
What are the key properties of [(1S,8R,9S,11S,12R,15R,16R)-1,5,9,16-tetramethyl-14-oxo-11-tetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dienyl] acetate?
[(1S,8R,9S,11S,12R,15R,16R)-1,5,9,16-tetramethyl-14-oxo-11-tetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dienyl] acetate has a molecular weight of 342.48 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R,9S,11S,12R,15R,16R)-1,5,9,16-tetramethyl-14-oxo-11-tetracyclo[6.6.2.04,15.012,16]hexadeca-3,5-dienyl] acetate is sourced from PubChem (CID 53348239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).