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

C14H20O4 — CID 142951001

IUPACmethyl (1R)-7-hydroxy-4,11-dimethyl-8-oxatricyclo[5.3.1.04,11]undec-2-ene-10-carboxylate
SMILESCOC(=O)C1COC2(O)CCC3(C)C=C[C@H]1C32C
InChIInChI=1S/C14H20O4/c1-12-5-4-10-9(11(15)17-3)8-18-14(16,7-6-12)13(10,12)2/h4-5,9-10,16H,6-8H2,1-3H3/t9?,10-,12?,13?,14?/m1/s1
InChIKeyQSXYTOKBERCWLO-HYKZHAOISA-N
MW252.31 g/mol
LogP1.49
Rot. Bonds1

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

methyl (1R)-7-hydroxy-4,11-dimethyl-8-oxatricyclo[5.3.1.04,11]undec-2-ene-10-carboxylate (PubChem CID 142951001) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl (1R)-7-hydroxy-4,11-dimethyl-8-oxatricyclo[5.3.1.04,11]undec-2-ene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-7-hydroxy-4,11-dimethyl-8-oxatricyclo[5.3.1.04,11]undec-2-ene-10-carboxylate
PubChem CID142951001
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl (1R)-7-hydroxy-4,11-dimethyl-8-oxatricyclo[5.3.1.04,11]undec-2-ene-10-carboxylate
SMILESCOC(=O)C1COC2(O)CCC3(C)C=C[C@H]1C32C
InChIInChI=1S/C14H20O4/c1-12-5-4-10-9(11(15)17-3)8-18-14(16,7-6-12)13(10,12)2/h4-5,9-10,16H,6-8H2,1-3H3/t9?,10-,12?,13?,14?/m1/s1
InChIKeyQSXYTOKBERCWLO-HYKZHAOISA-N
XLogP1.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-7-hydroxy-4,11-dimethyl-8-oxatricyclo[5.3.1.04,11]undec-2-ene-10-carboxylate?
The IUPAC name of methyl (1R)-7-hydroxy-4,11-dimethyl-8-oxatricyclo[5.3.1.04,11]undec-2-ene-10-carboxylate (CID 142951001) is methyl (1R)-7-hydroxy-4,11-dimethyl-8-oxatricyclo[5.3.1.04,11]undec-2-ene-10-carboxylate.
What is the SMILES notation for methyl (1R)-7-hydroxy-4,11-dimethyl-8-oxatricyclo[5.3.1.04,11]undec-2-ene-10-carboxylate?
The canonical SMILES for methyl (1R)-7-hydroxy-4,11-dimethyl-8-oxatricyclo[5.3.1.04,11]undec-2-ene-10-carboxylate is COC(=O)C1COC2(O)CCC3(C)C=C[C@H]1C32C.
What is the InChIKey of methyl (1R)-7-hydroxy-4,11-dimethyl-8-oxatricyclo[5.3.1.04,11]undec-2-ene-10-carboxylate?
The InChIKey is QSXYTOKBERCWLO-HYKZHAOISA-N. The full InChI is InChI=1S/C14H20O4/c1-12-5-4-10-9(11(15)17-3)8-18-14(16,7-6-12)13(10,12)2/h4-5,9-10,16H,6-8H2,1-3H3/t9?,10-,12?,13?,14?/m1/s1.
What are the key properties of methyl (1R)-7-hydroxy-4,11-dimethyl-8-oxatricyclo[5.3.1.04,11]undec-2-ene-10-carboxylate?
methyl (1R)-7-hydroxy-4,11-dimethyl-8-oxatricyclo[5.3.1.04,11]undec-2-ene-10-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-7-hydroxy-4,11-dimethyl-8-oxatricyclo[5.3.1.04,11]undec-2-ene-10-carboxylate is sourced from PubChem (CID 142951001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).