[(1S,2S,9R,10R,12S)-4,9-dimethyl-13-methylidene-5-oxo-6,14-dioxatetracyclo[7.5.0.03,7.010,12]tetradeca-3,7-dien-2-yl] acetate

C17H18O5 — CID 162645986

IUPAC[(1S,2S,9R,10R,12S)-4,9-dimethyl-13-methylidene-5-oxo-6,14-dioxatetracyclo[7.5.0.03,7.010,12]tetradeca-3,7-dien-2-yl] acetate
SMILESC=C1O[C@@H]2[C@@H](OC(C)=O)C3=C(C)C(=O)OC3=C[C@@]2(C)[C@@H]2C[C@H]12
InChIInChI=1S/C17H18O5/c1-7-13-12(22-16(7)19)6-17(4)11-5-10(11)8(2)20-15(17)14(13)21-9(3)18/h6,10-11,14-15H,2,5H2,1,3-4H3/t10-,11-,14+,15-,17+/m1/s1
InChIKeyHBJAPGXWLUJBPF-IYPIUBDMSA-N
MW302.33 g/mol
LogP2.24
Rot. Bonds1

About [(1S,2S,9R,10R,12S)-4,9-dimethyl-13-methylidene-5-oxo-6,14-dioxatetracyclo[7.5.0.03,7.010,12]tetradeca-3,7-dien-2-yl] acetate

[(1S,2S,9R,10R,12S)-4,9-dimethyl-13-methylidene-5-oxo-6,14-dioxatetracyclo[7.5.0.03,7.010,12]tetradeca-3,7-dien-2-yl] acetate (PubChem CID 162645986) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is [(1S,2S,9R,10R,12S)-4,9-dimethyl-13-methylidene-5-oxo-6,14-dioxatetracyclo[7.5.0.03,7.010,12]tetradeca-3,7-dien-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,9R,10R,12S)-4,9-dimethyl-13-methylidene-5-oxo-6,14-dioxatetracyclo[7.5.0.03,7.010,12]tetradeca-3,7-dien-2-yl] acetate
PubChem CID162645986
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name[(1S,2S,9R,10R,12S)-4,9-dimethyl-13-methylidene-5-oxo-6,14-dioxatetracyclo[7.5.0.03,7.010,12]tetradeca-3,7-dien-2-yl] acetate
SMILESC=C1O[C@@H]2[C@@H](OC(C)=O)C3=C(C)C(=O)OC3=C[C@@]2(C)[C@@H]2C[C@H]12
InChIInChI=1S/C17H18O5/c1-7-13-12(22-16(7)19)6-17(4)11-5-10(11)8(2)20-15(17)14(13)21-9(3)18/h6,10-11,14-15H,2,5H2,1,3-4H3/t10-,11-,14+,15-,17+/m1/s1
InChIKeyHBJAPGXWLUJBPF-IYPIUBDMSA-N
XLogP2.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,2S,9R,10R,12S)-4,9-dimethyl-13-methylidene-5-oxo-6,14-dioxatetracyclo[7.5.0.03,7.010,12]tetradeca-3,7-dien-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,9R,10R,12S)-4,9-dimethyl-13-methylidene-5-oxo-6,14-dioxatetracyclo[7.5.0.03,7.010,12]tetradeca-3,7-dien-2-yl] acetate?
The IUPAC name of [(1S,2S,9R,10R,12S)-4,9-dimethyl-13-methylidene-5-oxo-6,14-dioxatetracyclo[7.5.0.03,7.010,12]tetradeca-3,7-dien-2-yl] acetate (CID 162645986) is [(1S,2S,9R,10R,12S)-4,9-dimethyl-13-methylidene-5-oxo-6,14-dioxatetracyclo[7.5.0.03,7.010,12]tetradeca-3,7-dien-2-yl] acetate.
What is the SMILES notation for [(1S,2S,9R,10R,12S)-4,9-dimethyl-13-methylidene-5-oxo-6,14-dioxatetracyclo[7.5.0.03,7.010,12]tetradeca-3,7-dien-2-yl] acetate?
The canonical SMILES for [(1S,2S,9R,10R,12S)-4,9-dimethyl-13-methylidene-5-oxo-6,14-dioxatetracyclo[7.5.0.03,7.010,12]tetradeca-3,7-dien-2-yl] acetate is C=C1O[C@@H]2[C@@H](OC(C)=O)C3=C(C)C(=O)OC3=C[C@@]2(C)[C@@H]2C[C@H]12.
What is the InChIKey of [(1S,2S,9R,10R,12S)-4,9-dimethyl-13-methylidene-5-oxo-6,14-dioxatetracyclo[7.5.0.03,7.010,12]tetradeca-3,7-dien-2-yl] acetate?
The InChIKey is HBJAPGXWLUJBPF-IYPIUBDMSA-N. The full InChI is InChI=1S/C17H18O5/c1-7-13-12(22-16(7)19)6-17(4)11-5-10(11)8(2)20-15(17)14(13)21-9(3)18/h6,10-11,14-15H,2,5H2,1,3-4H3/t10-,11-,14+,15-,17+/m1/s1.
What are the key properties of [(1S,2S,9R,10R,12S)-4,9-dimethyl-13-methylidene-5-oxo-6,14-dioxatetracyclo[7.5.0.03,7.010,12]tetradeca-3,7-dien-2-yl] acetate?
[(1S,2S,9R,10R,12S)-4,9-dimethyl-13-methylidene-5-oxo-6,14-dioxatetracyclo[7.5.0.03,7.010,12]tetradeca-3,7-dien-2-yl] acetate has a molecular weight of 302.33 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,9R,10R,12S)-4,9-dimethyl-13-methylidene-5-oxo-6,14-dioxatetracyclo[7.5.0.03,7.010,12]tetradeca-3,7-dien-2-yl] acetate is sourced from PubChem (CID 162645986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).