[(1R,3S,5R,7R,8E,11S)-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-7-yl] acetate

C17H22O5 — CID 162657353

IUPAC[(1R,3S,5R,7R,8E,11S)-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-7-yl] acetate
SMILESC=C1C(=O)O[C@H]2C/C(C)=C/[C@H](OC(C)=O)C[C@@]3(C)O[C@H]3C[C@H]12
InChIInChI=1S/C17H22O5/c1-9-5-12(20-11(3)18)8-17(4)15(22-17)7-13-10(2)16(19)21-14(13)6-9/h5,12-15H,2,6-8H2,1,3-4H3/b9-5+/t12-,13+,14-,15-,17+/m0/s1
InChIKeyRZTZAGJRQSMWBC-YIYHLEPUSA-N
MW306.36 g/mol
LogP2.30
Rot. Bonds1

About [(1R,3S,5R,7R,8E,11S)-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-7-yl] acetate

[(1R,3S,5R,7R,8E,11S)-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-7-yl] acetate (PubChem CID 162657353) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is [(1R,3S,5R,7R,8E,11S)-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-7-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,5R,7R,8E,11S)-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-7-yl] acetate
PubChem CID162657353
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name[(1R,3S,5R,7R,8E,11S)-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-7-yl] acetate
SMILESC=C1C(=O)O[C@H]2C/C(C)=C/[C@H](OC(C)=O)C[C@@]3(C)O[C@H]3C[C@H]12
InChIInChI=1S/C17H22O5/c1-9-5-12(20-11(3)18)8-17(4)15(22-17)7-13-10(2)16(19)21-14(13)6-9/h5,12-15H,2,6-8H2,1,3-4H3/b9-5+/t12-,13+,14-,15-,17+/m0/s1
InChIKeyRZTZAGJRQSMWBC-YIYHLEPUSA-N
XLogP2.30
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,3S,5R,7R,8E,11S)-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5R,7R,8E,11S)-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-7-yl] acetate?
The IUPAC name of [(1R,3S,5R,7R,8E,11S)-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-7-yl] acetate (CID 162657353) is [(1R,3S,5R,7R,8E,11S)-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-7-yl] acetate.
What is the SMILES notation for [(1R,3S,5R,7R,8E,11S)-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-7-yl] acetate?
The canonical SMILES for [(1R,3S,5R,7R,8E,11S)-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-7-yl] acetate is C=C1C(=O)O[C@H]2C/C(C)=C/[C@H](OC(C)=O)C[C@@]3(C)O[C@H]3C[C@H]12.
What is the InChIKey of [(1R,3S,5R,7R,8E,11S)-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-7-yl] acetate?
The InChIKey is RZTZAGJRQSMWBC-YIYHLEPUSA-N. The full InChI is InChI=1S/C17H22O5/c1-9-5-12(20-11(3)18)8-17(4)15(22-17)7-13-10(2)16(19)21-14(13)6-9/h5,12-15H,2,6-8H2,1,3-4H3/b9-5+/t12-,13+,14-,15-,17+/m0/s1.
What are the key properties of [(1R,3S,5R,7R,8E,11S)-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-7-yl] acetate?
[(1R,3S,5R,7R,8E,11S)-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-7-yl] acetate has a molecular weight of 306.36 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5R,7R,8E,11S)-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-7-yl] acetate is sourced from PubChem (CID 162657353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).