[(2R,5Z)-1,5-dimethyl-16-oxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-trien-2-yl] acetate

C22H32O4 — CID 138404385

IUPAC[(2R,5Z)-1,5-dimethyl-16-oxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-trien-2-yl] acetate
SMILESCC(=O)O[C@@H]1CC/C(C)=C\C=C(C(C)C)CCC2=CCCC1(C)OC2=O
InChIInChI=1S/C22H32O4/c1-15(2)18-10-8-16(3)9-13-20(25-17(4)23)22(5)14-6-7-19(12-11-18)21(24)26-22/h7-8,10,15,20H,6,9,11-14H2,1-5H3/b16-8-,18-10?/t20-,22?/m1/s1
InChIKeyPSJHYYPVPGHZAJ-YSNXFQLQSA-N
MW360.49 g/mol
LogP5.04
Rot. Bonds2

About [(2R,5Z)-1,5-dimethyl-16-oxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-trien-2-yl] acetate

[(2R,5Z)-1,5-dimethyl-16-oxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-trien-2-yl] acetate (PubChem CID 138404385) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(2R,5Z)-1,5-dimethyl-16-oxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-trien-2-yl] acetate.

Molecular Properties

Compound Name[(2R,5Z)-1,5-dimethyl-16-oxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-trien-2-yl] acetate
PubChem CID138404385
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(2R,5Z)-1,5-dimethyl-16-oxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-trien-2-yl] acetate
SMILESCC(=O)O[C@@H]1CC/C(C)=C\C=C(C(C)C)CCC2=CCCC1(C)OC2=O
InChIInChI=1S/C22H32O4/c1-15(2)18-10-8-16(3)9-13-20(25-17(4)23)22(5)14-6-7-19(12-11-18)21(24)26-22/h7-8,10,15,20H,6,9,11-14H2,1-5H3/b16-8-,18-10?/t20-,22?/m1/s1
InChIKeyPSJHYYPVPGHZAJ-YSNXFQLQSA-N
XLogP5.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,5Z)-1,5-dimethyl-16-oxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-trien-2-yl] acetate?
The IUPAC name of [(2R,5Z)-1,5-dimethyl-16-oxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-trien-2-yl] acetate (CID 138404385) is [(2R,5Z)-1,5-dimethyl-16-oxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-trien-2-yl] acetate.
What is the SMILES notation for [(2R,5Z)-1,5-dimethyl-16-oxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-trien-2-yl] acetate?
The canonical SMILES for [(2R,5Z)-1,5-dimethyl-16-oxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-trien-2-yl] acetate is CC(=O)O[C@@H]1CC/C(C)=C\C=C(C(C)C)CCC2=CCCC1(C)OC2=O.
What is the InChIKey of [(2R,5Z)-1,5-dimethyl-16-oxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-trien-2-yl] acetate?
The InChIKey is PSJHYYPVPGHZAJ-YSNXFQLQSA-N. The full InChI is InChI=1S/C22H32O4/c1-15(2)18-10-8-16(3)9-13-20(25-17(4)23)22(5)14-6-7-19(12-11-18)21(24)26-22/h7-8,10,15,20H,6,9,11-14H2,1-5H3/b16-8-,18-10?/t20-,22?/m1/s1.
What are the key properties of [(2R,5Z)-1,5-dimethyl-16-oxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-trien-2-yl] acetate?
[(2R,5Z)-1,5-dimethyl-16-oxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-trien-2-yl] acetate has a molecular weight of 360.49 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5Z)-1,5-dimethyl-16-oxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-trien-2-yl] acetate is sourced from PubChem (CID 138404385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).