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

C11H14O5 — CID 162886602

IUPACmethyl (1R,4R,7R,8S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate
SMILESCOC(=O)[C@@H]1CO[C@@H]2OC[C@@]3(O)C=C[C@@H]1[C@H]23
InChIInChI=1S/C11H14O5/c1-14-9(12)7-4-15-10-8-6(7)2-3-11(8,13)5-16-10/h2-3,6-8,10,13H,4-5H2,1H3/t6-,7+,8+,10+,11-/m0/s1
InChIKeyOXHCWCWKXULCPL-AIYFCXAUSA-N
MW226.23 g/mol
LogP-0.30
Rot. Bonds1

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

methyl (1R,4R,7R,8S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate (PubChem CID 162886602) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl (1R,4R,7R,8S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R,7R,8S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate
PubChem CID162886602
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namemethyl (1R,4R,7R,8S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate
SMILESCOC(=O)[C@@H]1CO[C@@H]2OC[C@@]3(O)C=C[C@@H]1[C@H]23
InChIInChI=1S/C11H14O5/c1-14-9(12)7-4-15-10-8-6(7)2-3-11(8,13)5-16-10/h2-3,6-8,10,13H,4-5H2,1H3/t6-,7+,8+,10+,11-/m0/s1
InChIKeyOXHCWCWKXULCPL-AIYFCXAUSA-N
XLogP-0.30
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 ≤ 5-0.30
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,7R,8S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate?
The IUPAC name of methyl (1R,4R,7R,8S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate (CID 162886602) is methyl (1R,4R,7R,8S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate.
What is the SMILES notation for methyl (1R,4R,7R,8S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate?
The canonical SMILES for methyl (1R,4R,7R,8S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate is COC(=O)[C@@H]1CO[C@@H]2OC[C@@]3(O)C=C[C@@H]1[C@H]23.
What is the InChIKey of methyl (1R,4R,7R,8S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate?
The InChIKey is OXHCWCWKXULCPL-AIYFCXAUSA-N. The full InChI is InChI=1S/C11H14O5/c1-14-9(12)7-4-15-10-8-6(7)2-3-11(8,13)5-16-10/h2-3,6-8,10,13H,4-5H2,1H3/t6-,7+,8+,10+,11-/m0/s1.
What are the key properties of methyl (1R,4R,7R,8S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate?
methyl (1R,4R,7R,8S,11S)-4-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 -0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R,7R,8S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate is sourced from PubChem (CID 162886602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).