methyl (1S,4R,5S,7S,11S)-5-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate

C11H14O5 — CID 11160471

IUPACmethyl (1S,4R,5S,7S,11S)-5-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
SMILESCOC(=O)C1=CO[C@@H]2OC[C@H]3[C@@H]2[C@@H]1C[C@@H]3O
InChIInChI=1S/C11H14O5/c1-14-10(13)6-3-15-11-9-5(6)2-8(12)7(9)4-16-11/h3,5,7-9,11-12H,2,4H2,1H3/t5-,7-,8+,9+,11-/m1/s1
InChIKeyICIUAZTXZCAKLG-OHVCGCLXSA-N
MW226.23 g/mol
LogP0.04
Rot. Bonds1

About methyl (1S,4R,5S,7S,11S)-5-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate

methyl (1S,4R,5S,7S,11S)-5-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate (PubChem CID 11160471) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl (1S,4R,5S,7S,11S)-5-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,5S,7S,11S)-5-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
PubChem CID11160471
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namemethyl (1S,4R,5S,7S,11S)-5-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
SMILESCOC(=O)C1=CO[C@@H]2OC[C@H]3[C@@H]2[C@@H]1C[C@@H]3O
InChIInChI=1S/C11H14O5/c1-14-10(13)6-3-15-11-9-5(6)2-8(12)7(9)4-16-11/h3,5,7-9,11-12H,2,4H2,1H3/t5-,7-,8+,9+,11-/m1/s1
InChIKeyICIUAZTXZCAKLG-OHVCGCLXSA-N
XLogP0.04
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,5S,7S,11S)-5-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate?
The IUPAC name of methyl (1S,4R,5S,7S,11S)-5-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate (CID 11160471) is methyl (1S,4R,5S,7S,11S)-5-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate.
What is the SMILES notation for methyl (1S,4R,5S,7S,11S)-5-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate?
The canonical SMILES for methyl (1S,4R,5S,7S,11S)-5-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate is COC(=O)C1=CO[C@@H]2OC[C@H]3[C@@H]2[C@@H]1C[C@@H]3O.
What is the InChIKey of methyl (1S,4R,5S,7S,11S)-5-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate?
The InChIKey is ICIUAZTXZCAKLG-OHVCGCLXSA-N. The full InChI is InChI=1S/C11H14O5/c1-14-10(13)6-3-15-11-9-5(6)2-8(12)7(9)4-16-11/h3,5,7-9,11-12H,2,4H2,1H3/t5-,7-,8+,9+,11-/m1/s1.
What are the key properties of methyl (1S,4R,5S,7S,11S)-5-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate?
methyl (1S,4R,5S,7S,11S)-5-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R,5S,7S,11S)-5-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate is sourced from PubChem (CID 11160471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).