[(1R,3R,6Z,8R,9E)-3,7,11,11,14-pentamethyl-15-oxo-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate

C22H28O4 — CID 71741069

IUPAC[(1R,3R,6Z,8R,9E)-3,7,11,11,14-pentamethyl-15-oxo-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C\C(C)(C)CC2=C(C)C(=O)[C@]3(C[C@@H](C)C=C3/C=C\1C)O2
InChIInChI=1S/C22H28O4/c1-13-9-17-10-14(2)18(25-16(4)23)7-8-21(5,6)12-19-15(3)20(24)22(17,11-13)26-19/h7-10,13,18H,11-12H2,1-6H3/b8-7-,14-10-/t13-,18+,22+/m0/s1
InChIKeyPIXKZMCQNFTURC-YYISUWTRSA-N
MW356.46 g/mol
LogP4.43
Rot. Bonds1

About [(1R,3R,6Z,8R,9E)-3,7,11,11,14-pentamethyl-15-oxo-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate

[(1R,3R,6Z,8R,9E)-3,7,11,11,14-pentamethyl-15-oxo-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate (PubChem CID 71741069) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is [(1R,3R,6Z,8R,9E)-3,7,11,11,14-pentamethyl-15-oxo-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate.

Molecular Properties

Compound Name[(1R,3R,6Z,8R,9E)-3,7,11,11,14-pentamethyl-15-oxo-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate
PubChem CID71741069
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name[(1R,3R,6Z,8R,9E)-3,7,11,11,14-pentamethyl-15-oxo-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C\C(C)(C)CC2=C(C)C(=O)[C@]3(C[C@@H](C)C=C3/C=C\1C)O2
InChIInChI=1S/C22H28O4/c1-13-9-17-10-14(2)18(25-16(4)23)7-8-21(5,6)12-19-15(3)20(24)22(17,11-13)26-19/h7-10,13,18H,11-12H2,1-6H3/b8-7-,14-10-/t13-,18+,22+/m0/s1
InChIKeyPIXKZMCQNFTURC-YYISUWTRSA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,3R,6Z,8R,9E)-3,7,11,11,14-pentamethyl-15-oxo-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,6Z,8R,9E)-3,7,11,11,14-pentamethyl-15-oxo-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate?
The IUPAC name of [(1R,3R,6Z,8R,9E)-3,7,11,11,14-pentamethyl-15-oxo-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate (CID 71741069) is [(1R,3R,6Z,8R,9E)-3,7,11,11,14-pentamethyl-15-oxo-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate.
What is the SMILES notation for [(1R,3R,6Z,8R,9E)-3,7,11,11,14-pentamethyl-15-oxo-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate?
The canonical SMILES for [(1R,3R,6Z,8R,9E)-3,7,11,11,14-pentamethyl-15-oxo-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate is CC(=O)O[C@@H]1/C=C\C(C)(C)CC2=C(C)C(=O)[C@]3(C[C@@H](C)C=C3/C=C\1C)O2.
What is the InChIKey of [(1R,3R,6Z,8R,9E)-3,7,11,11,14-pentamethyl-15-oxo-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate?
The InChIKey is PIXKZMCQNFTURC-YYISUWTRSA-N. The full InChI is InChI=1S/C22H28O4/c1-13-9-17-10-14(2)18(25-16(4)23)7-8-21(5,6)12-19-15(3)20(24)22(17,11-13)26-19/h7-10,13,18H,11-12H2,1-6H3/b8-7-,14-10-/t13-,18+,22+/m0/s1.
What are the key properties of [(1R,3R,6Z,8R,9E)-3,7,11,11,14-pentamethyl-15-oxo-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate?
[(1R,3R,6Z,8R,9E)-3,7,11,11,14-pentamethyl-15-oxo-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate has a molecular weight of 356.46 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,6Z,8R,9E)-3,7,11,11,14-pentamethyl-15-oxo-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-8-yl] acetate is sourced from PubChem (CID 71741069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).