[(1R,3R,4R,7S,11S)-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-8-yl]methyl acetate

C13H18O5 — CID 10923066

IUPAC[(1R,3R,4R,7S,11S)-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-8-yl]methyl acetate
SMILESCO[C@@H]1O[C@H]2OC=C(COC(C)=O)[C@H]3CC[C@@H]1[C@@H]23
InChIInChI=1S/C13H18O5/c1-7(14)16-5-8-6-17-13-11-9(8)3-4-10(11)12(15-2)18-13/h6,9-13H,3-5H2,1-2H3/t9-,10-,11+,12-,13-/m1/s1
InChIKeyGUZGPGIJHGLBNU-UJPOAAIJSA-N
MW254.28 g/mol
LogP1.43
Rot. Bonds3

About [(1R,3R,4R,7S,11S)-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-8-yl]methyl acetate

[(1R,3R,4R,7S,11S)-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-8-yl]methyl acetate (PubChem CID 10923066) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is [(1R,3R,4R,7S,11S)-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-8-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,3R,4R,7S,11S)-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-8-yl]methyl acetate
PubChem CID10923066
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name[(1R,3R,4R,7S,11S)-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-8-yl]methyl acetate
SMILESCO[C@@H]1O[C@H]2OC=C(COC(C)=O)[C@H]3CC[C@@H]1[C@@H]23
InChIInChI=1S/C13H18O5/c1-7(14)16-5-8-6-17-13-11-9(8)3-4-10(11)12(15-2)18-13/h6,9-13H,3-5H2,1-2H3/t9-,10-,11+,12-,13-/m1/s1
InChIKeyGUZGPGIJHGLBNU-UJPOAAIJSA-N
XLogP1.43
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,7S,11S)-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-8-yl]methyl acetate?
The IUPAC name of [(1R,3R,4R,7S,11S)-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-8-yl]methyl acetate (CID 10923066) is [(1R,3R,4R,7S,11S)-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-8-yl]methyl acetate.
What is the SMILES notation for [(1R,3R,4R,7S,11S)-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-8-yl]methyl acetate?
The canonical SMILES for [(1R,3R,4R,7S,11S)-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-8-yl]methyl acetate is CO[C@@H]1O[C@H]2OC=C(COC(C)=O)[C@H]3CC[C@@H]1[C@@H]23.
What is the InChIKey of [(1R,3R,4R,7S,11S)-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-8-yl]methyl acetate?
The InChIKey is GUZGPGIJHGLBNU-UJPOAAIJSA-N. The full InChI is InChI=1S/C13H18O5/c1-7(14)16-5-8-6-17-13-11-9(8)3-4-10(11)12(15-2)18-13/h6,9-13H,3-5H2,1-2H3/t9-,10-,11+,12-,13-/m1/s1.
What are the key properties of [(1R,3R,4R,7S,11S)-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-8-yl]methyl acetate?
[(1R,3R,4R,7S,11S)-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-8-yl]methyl acetate has a molecular weight of 254.28 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,7S,11S)-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-8-yl]methyl acetate is sourced from PubChem (CID 10923066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).