[(8E,11R,12R,13R)-5,9-dimethyl-3,15-dioxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-dien-11-yl] acetate

C22H32O5 — CID 23624833

IUPAC[(8E,11R,12R,13R)-5,9-dimethyl-3,15-dioxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-dien-11-yl] acetate
SMILESCC(=O)O[C@@H]1C/C(C)=C/CCC(C)CC(=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/h8,12-14,19-21H,6-7,9-11H2,1-5H3/b15-8+/t14?,19-,20-,21-/m1/s1
InChIKeyQWGSYRKRZRCPAG-AXRWLYBBSA-N
MW376.49 g/mol
LogP4.16
Rot. Bonds2

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

[(8E,11R,12R,13R)-5,9-dimethyl-3,15-dioxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-dien-11-yl] acetate (PubChem CID 23624833) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [(8E,11R,12R,13R)-5,9-dimethyl-3,15-dioxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-dien-11-yl] acetate.

Molecular Properties

Compound Name[(8E,11R,12R,13R)-5,9-dimethyl-3,15-dioxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-dien-11-yl] acetate
PubChem CID23624833
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[(8E,11R,12R,13R)-5,9-dimethyl-3,15-dioxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-dien-11-yl] acetate
SMILESCC(=O)O[C@@H]1C/C(C)=C/CCC(C)CC(=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/h8,12-14,19-21H,6-7,9-11H2,1-5H3/b15-8+/t14?,19-,20-,21-/m1/s1
InChIKeyQWGSYRKRZRCPAG-AXRWLYBBSA-N
XLogP4.16
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(8E,11R,12R,13R)-5,9-dimethyl-3,15-dioxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-dien-11-yl] acetate?
The IUPAC name of [(8E,11R,12R,13R)-5,9-dimethyl-3,15-dioxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-dien-11-yl] acetate (CID 23624833) is [(8E,11R,12R,13R)-5,9-dimethyl-3,15-dioxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-dien-11-yl] acetate.
What is the SMILES notation for [(8E,11R,12R,13R)-5,9-dimethyl-3,15-dioxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-dien-11-yl] acetate?
The canonical SMILES for [(8E,11R,12R,13R)-5,9-dimethyl-3,15-dioxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-dien-11-yl] acetate is CC(=O)O[C@@H]1C/C(C)=C/CCC(C)CC(=O)CC2=C[C@@H](OC2=O)[C@@H]1C(C)C.
What is the InChIKey of [(8E,11R,12R,13R)-5,9-dimethyl-3,15-dioxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-dien-11-yl] acetate?
The InChIKey is QWGSYRKRZRCPAG-AXRWLYBBSA-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/h8,12-14,19-21H,6-7,9-11H2,1-5H3/b15-8+/t14?,19-,20-,21-/m1/s1.
What are the key properties of [(8E,11R,12R,13R)-5,9-dimethyl-3,15-dioxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-dien-11-yl] acetate?
[(8E,11R,12R,13R)-5,9-dimethyl-3,15-dioxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-dien-11-yl] acetate has a molecular weight of 376.49 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8E,11R,12R,13R)-5,9-dimethyl-3,15-dioxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-dien-11-yl] acetate is sourced from PubChem (CID 23624833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).