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

C11H14O5 — CID 11379130

IUPACmethyl (1R,4R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate
SMILESCOC(=O)C1CO[C@]2(O)OC[C@@H]3C=C[C@H]1[C@@H]32
InChIInChI=1S/C11H14O5/c1-14-10(12)8-5-16-11(13)9-6(4-15-11)2-3-7(8)9/h2-3,6-9,13H,4-5H2,1H3/t6-,7+,8?,9+,11+/m0/s1
InChIKeyUGSVLFRQLSLFJD-HLIMEHJRSA-N
MW226.23 g/mol
LogP-0.10
Rot. Bonds1

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

methyl (1R,4R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate (PubChem CID 11379130) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl (1R,4R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate
PubChem CID11379130
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namemethyl (1R,4R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate
SMILESCOC(=O)C1CO[C@]2(O)OC[C@@H]3C=C[C@H]1[C@@H]32
InChIInChI=1S/C11H14O5/c1-14-10(12)8-5-16-11(13)9-6(4-15-11)2-3-7(8)9/h2-3,6-9,13H,4-5H2,1H3/t6-,7+,8?,9+,11+/m0/s1
InChIKeyUGSVLFRQLSLFJD-HLIMEHJRSA-N
XLogP-0.10
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 ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate?
The IUPAC name of methyl (1R,4R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate (CID 11379130) is methyl (1R,4R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate.
What is the SMILES notation for methyl (1R,4R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate?
The canonical SMILES for methyl (1R,4R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate is COC(=O)C1CO[C@]2(O)OC[C@@H]3C=C[C@H]1[C@@H]32.
What is the InChIKey of methyl (1R,4R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate?
The InChIKey is UGSVLFRQLSLFJD-HLIMEHJRSA-N. The full InChI is InChI=1S/C11H14O5/c1-14-10(12)8-5-16-11(13)9-6(4-15-11)2-3-7(8)9/h2-3,6-9,13H,4-5H2,1H3/t6-,7+,8?,9+,11+/m0/s1.
What are the key properties of methyl (1R,4R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate?
methyl (1R,4R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate has a molecular weight of 226.23 g/mol, XLogP of -0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate is sourced from PubChem (CID 11379130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).