[(3R,4E,8E,11S,12R,13S)-3-hydroxy-5,9-dimethyl-15-oxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-11-yl] acetate

C22H32O5 — CID 44583835

IUPAC[(3R,4E,8E,11S,12R,13S)-3-hydroxy-5,9-dimethyl-15-oxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-11-yl] acetate
SMILESCC(=O)O[C@H]1C/C(C)=C/CC/C(C)=C/[C@H](O)CC2=C[C@H](OC2=O)[C@@H]1C(C)C
InChIInChI=1S/C22H32O5/c1-13(2)21-19(26-16(5)23)10-15(4)8-6-7-14(3)9-18(24)11-17-12-20(21)27-22(17)25/h8-9,12-13,18-21,24H,6-7,10-11H2,1-5H3/b14-9+,15-8+/t18-,19-,20-,21+/m0/s1
InChIKeyCBPIZTNTZKKYKN-CANJYTBCSA-N
MW376.49 g/mol
LogP3.87
Rot. Bonds2

About [(3R,4E,8E,11S,12R,13S)-3-hydroxy-5,9-dimethyl-15-oxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-11-yl] acetate

[(3R,4E,8E,11S,12R,13S)-3-hydroxy-5,9-dimethyl-15-oxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-11-yl] acetate (PubChem CID 44583835) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [(3R,4E,8E,11S,12R,13S)-3-hydroxy-5,9-dimethyl-15-oxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-11-yl] acetate.

Molecular Properties

Compound Name[(3R,4E,8E,11S,12R,13S)-3-hydroxy-5,9-dimethyl-15-oxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-11-yl] acetate
PubChem CID44583835
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[(3R,4E,8E,11S,12R,13S)-3-hydroxy-5,9-dimethyl-15-oxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-11-yl] acetate
SMILESCC(=O)O[C@H]1C/C(C)=C/CC/C(C)=C/[C@H](O)CC2=C[C@H](OC2=O)[C@@H]1C(C)C
InChIInChI=1S/C22H32O5/c1-13(2)21-19(26-16(5)23)10-15(4)8-6-7-14(3)9-18(24)11-17-12-20(21)27-22(17)25/h8-9,12-13,18-21,24H,6-7,10-11H2,1-5H3/b14-9+,15-8+/t18-,19-,20-,21+/m0/s1
InChIKeyCBPIZTNTZKKYKN-CANJYTBCSA-N
XLogP3.87
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R,4E,8E,11S,12R,13S)-3-hydroxy-5,9-dimethyl-15-oxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-11-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4E,8E,11S,12R,13S)-3-hydroxy-5,9-dimethyl-15-oxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-11-yl] acetate?
The IUPAC name of [(3R,4E,8E,11S,12R,13S)-3-hydroxy-5,9-dimethyl-15-oxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-11-yl] acetate (CID 44583835) is [(3R,4E,8E,11S,12R,13S)-3-hydroxy-5,9-dimethyl-15-oxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-11-yl] acetate.
What is the SMILES notation for [(3R,4E,8E,11S,12R,13S)-3-hydroxy-5,9-dimethyl-15-oxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-11-yl] acetate?
The canonical SMILES for [(3R,4E,8E,11S,12R,13S)-3-hydroxy-5,9-dimethyl-15-oxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-11-yl] acetate is CC(=O)O[C@H]1C/C(C)=C/CC/C(C)=C/[C@H](O)CC2=C[C@H](OC2=O)[C@@H]1C(C)C.
What is the InChIKey of [(3R,4E,8E,11S,12R,13S)-3-hydroxy-5,9-dimethyl-15-oxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-11-yl] acetate?
The InChIKey is CBPIZTNTZKKYKN-CANJYTBCSA-N. The full InChI is InChI=1S/C22H32O5/c1-13(2)21-19(26-16(5)23)10-15(4)8-6-7-14(3)9-18(24)11-17-12-20(21)27-22(17)25/h8-9,12-13,18-21,24H,6-7,10-11H2,1-5H3/b14-9+,15-8+/t18-,19-,20-,21+/m0/s1.
What are the key properties of [(3R,4E,8E,11S,12R,13S)-3-hydroxy-5,9-dimethyl-15-oxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-11-yl] acetate?
[(3R,4E,8E,11S,12R,13S)-3-hydroxy-5,9-dimethyl-15-oxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-11-yl] acetate has a molecular weight of 376.49 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4E,8E,11S,12R,13S)-3-hydroxy-5,9-dimethyl-15-oxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-11-yl] acetate is sourced from PubChem (CID 44583835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).