methyl (1R,3R,4R,7S,11S)-3-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate

C11H14O5 — CID 168916506

IUPACmethyl (1R,3R,4R,7S,11S)-3-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
SMILESCOC(=O)C1=CO[C@@H]2O[C@@H](O)[C@@H]3CC[C@H]1[C@H]23
InChIInChI=1S/C11H14O5/c1-14-9(12)7-4-15-11-8-5(7)2-3-6(8)10(13)16-11/h4-6,8,10-11,13H,2-3H2,1H3/t5-,6-,8+,10-,11-/m1/s1
InChIKeyWMKXEXNSAPLOAZ-WSQDPWHSSA-N
MW226.23 g/mol
LogP0.39
Rot. Bonds1

About methyl (1R,3R,4R,7S,11S)-3-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate

methyl (1R,3R,4R,7S,11S)-3-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate (PubChem CID 168916506) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl (1R,3R,4R,7S,11S)-3-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,4R,7S,11S)-3-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
PubChem CID168916506
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namemethyl (1R,3R,4R,7S,11S)-3-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
SMILESCOC(=O)C1=CO[C@@H]2O[C@@H](O)[C@@H]3CC[C@H]1[C@H]23
InChIInChI=1S/C11H14O5/c1-14-9(12)7-4-15-11-8-5(7)2-3-6(8)10(13)16-11/h4-6,8,10-11,13H,2-3H2,1H3/t5-,6-,8+,10-,11-/m1/s1
InChIKeyWMKXEXNSAPLOAZ-WSQDPWHSSA-N
XLogP0.39
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 ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,4R,7S,11S)-3-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate?
The IUPAC name of methyl (1R,3R,4R,7S,11S)-3-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate (CID 168916506) is methyl (1R,3R,4R,7S,11S)-3-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate.
What is the SMILES notation for methyl (1R,3R,4R,7S,11S)-3-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate?
The canonical SMILES for methyl (1R,3R,4R,7S,11S)-3-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate is COC(=O)C1=CO[C@@H]2O[C@@H](O)[C@@H]3CC[C@H]1[C@H]23.
What is the InChIKey of methyl (1R,3R,4R,7S,11S)-3-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate?
The InChIKey is WMKXEXNSAPLOAZ-WSQDPWHSSA-N. The full InChI is InChI=1S/C11H14O5/c1-14-9(12)7-4-15-11-8-5(7)2-3-6(8)10(13)16-11/h4-6,8,10-11,13H,2-3H2,1H3/t5-,6-,8+,10-,11-/m1/s1.
What are the key properties of methyl (1R,3R,4R,7S,11S)-3-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate?
methyl (1R,3R,4R,7S,11S)-3-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 0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,4R,7S,11S)-3-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate is sourced from PubChem (CID 168916506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).