[(1S,2R,7S,8S)-9,9-dimethyl-3-methylidene-5-oxo-4-oxatricyclo[5.5.0.02,8]dodecan-1-yl]methyl acetate

C17H24O4 — CID 90670703

IUPAC[(1S,2R,7S,8S)-9,9-dimethyl-3-methylidene-5-oxo-4-oxatricyclo[5.5.0.02,8]dodecan-1-yl]methyl acetate
SMILESC=C1OC(=O)C[C@H]2[C@H]3[C@@H]1[C@]2(COC(C)=O)CCCC3(C)C
InChIInChI=1S/C17H24O4/c1-10-14-15-12(8-13(19)21-10)17(14,9-20-11(2)18)7-5-6-16(15,3)4/h12,14-15H,1,5-9H2,2-4H3/t12-,14+,15-,17-/m0/s1
InChIKeyUWVNPDWMJGBLIZ-GUSZCTEKSA-N
MW292.38 g/mol
LogP3.07
Rot. Bonds2

About [(1S,2R,7S,8S)-9,9-dimethyl-3-methylidene-5-oxo-4-oxatricyclo[5.5.0.02,8]dodecan-1-yl]methyl acetate

[(1S,2R,7S,8S)-9,9-dimethyl-3-methylidene-5-oxo-4-oxatricyclo[5.5.0.02,8]dodecan-1-yl]methyl acetate (PubChem CID 90670703) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(1S,2R,7S,8S)-9,9-dimethyl-3-methylidene-5-oxo-4-oxatricyclo[5.5.0.02,8]dodecan-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,7S,8S)-9,9-dimethyl-3-methylidene-5-oxo-4-oxatricyclo[5.5.0.02,8]dodecan-1-yl]methyl acetate
PubChem CID90670703
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[(1S,2R,7S,8S)-9,9-dimethyl-3-methylidene-5-oxo-4-oxatricyclo[5.5.0.02,8]dodecan-1-yl]methyl acetate
SMILESC=C1OC(=O)C[C@H]2[C@H]3[C@@H]1[C@]2(COC(C)=O)CCCC3(C)C
InChIInChI=1S/C17H24O4/c1-10-14-15-12(8-13(19)21-10)17(14,9-20-11(2)18)7-5-6-16(15,3)4/h12,14-15H,1,5-9H2,2-4H3/t12-,14+,15-,17-/m0/s1
InChIKeyUWVNPDWMJGBLIZ-GUSZCTEKSA-N
XLogP3.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,7S,8S)-9,9-dimethyl-3-methylidene-5-oxo-4-oxatricyclo[5.5.0.02,8]dodecan-1-yl]methyl acetate?
The IUPAC name of [(1S,2R,7S,8S)-9,9-dimethyl-3-methylidene-5-oxo-4-oxatricyclo[5.5.0.02,8]dodecan-1-yl]methyl acetate (CID 90670703) is [(1S,2R,7S,8S)-9,9-dimethyl-3-methylidene-5-oxo-4-oxatricyclo[5.5.0.02,8]dodecan-1-yl]methyl acetate.
What is the SMILES notation for [(1S,2R,7S,8S)-9,9-dimethyl-3-methylidene-5-oxo-4-oxatricyclo[5.5.0.02,8]dodecan-1-yl]methyl acetate?
The canonical SMILES for [(1S,2R,7S,8S)-9,9-dimethyl-3-methylidene-5-oxo-4-oxatricyclo[5.5.0.02,8]dodecan-1-yl]methyl acetate is C=C1OC(=O)C[C@H]2[C@H]3[C@@H]1[C@]2(COC(C)=O)CCCC3(C)C.
What is the InChIKey of [(1S,2R,7S,8S)-9,9-dimethyl-3-methylidene-5-oxo-4-oxatricyclo[5.5.0.02,8]dodecan-1-yl]methyl acetate?
The InChIKey is UWVNPDWMJGBLIZ-GUSZCTEKSA-N. The full InChI is InChI=1S/C17H24O4/c1-10-14-15-12(8-13(19)21-10)17(14,9-20-11(2)18)7-5-6-16(15,3)4/h12,14-15H,1,5-9H2,2-4H3/t12-,14+,15-,17-/m0/s1.
What are the key properties of [(1S,2R,7S,8S)-9,9-dimethyl-3-methylidene-5-oxo-4-oxatricyclo[5.5.0.02,8]dodecan-1-yl]methyl acetate?
[(1S,2R,7S,8S)-9,9-dimethyl-3-methylidene-5-oxo-4-oxatricyclo[5.5.0.02,8]dodecan-1-yl]methyl acetate has a molecular weight of 292.38 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,7S,8S)-9,9-dimethyl-3-methylidene-5-oxo-4-oxatricyclo[5.5.0.02,8]dodecan-1-yl]methyl acetate is sourced from PubChem (CID 90670703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).