[(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] acetate

C17H22O4 — CID 155524733

IUPAC[(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] acetate
SMILESC=C(C)[C@@H]1C/C=C(\C)[C@H](OC(C)=O)CCC2=C[C@@H]1OC2=O
InChIInChI=1S/C17H22O4/c1-10(2)14-7-5-11(3)15(20-12(4)18)8-6-13-9-16(14)21-17(13)19/h5,9,14-16H,1,6-8H2,2-4H3/b11-5+/t14-,15+,16-/m0/s1
InChIKeySFXDUXASZFOVAJ-GSBYDSFMSA-N
MW290.36 g/mol
LogP3.09
Rot. Bonds2

About [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] acetate

[(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] acetate (PubChem CID 155524733) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] acetate.

Molecular Properties

Compound Name[(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] acetate
PubChem CID155524733
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name[(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] acetate
SMILESC=C(C)[C@@H]1C/C=C(\C)[C@H](OC(C)=O)CCC2=C[C@@H]1OC2=O
InChIInChI=1S/C17H22O4/c1-10(2)14-7-5-11(3)15(20-12(4)18)8-6-13-9-16(14)21-17(13)19/h5,9,14-16H,1,6-8H2,2-4H3/b11-5+/t14-,15+,16-/m0/s1
InChIKeySFXDUXASZFOVAJ-GSBYDSFMSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] acetate?
The IUPAC name of [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] acetate (CID 155524733) is [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] acetate.
What is the SMILES notation for [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] acetate?
The canonical SMILES for [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] acetate is C=C(C)[C@@H]1C/C=C(\C)[C@H](OC(C)=O)CCC2=C[C@@H]1OC2=O.
What is the InChIKey of [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] acetate?
The InChIKey is SFXDUXASZFOVAJ-GSBYDSFMSA-N. The full InChI is InChI=1S/C17H22O4/c1-10(2)14-7-5-11(3)15(20-12(4)18)8-6-13-9-16(14)21-17(13)19/h5,9,14-16H,1,6-8H2,2-4H3/b11-5+/t14-,15+,16-/m0/s1.
What are the key properties of [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] acetate?
[(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] acetate has a molecular weight of 290.36 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] acetate is sourced from PubChem (CID 155524733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).