methyl (1R,2S,5S,6S,8R)-2-hydroxy-10,10-dimethyl-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate

C14H22O4 — CID 10491167

IUPACmethyl (1R,2S,5S,6S,8R)-2-hydroxy-10,10-dimethyl-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]2CC(C)(C)C[C@@]23[C@@H](O)OC[C@@H]13
InChIInChI=1S/C14H22O4/c1-13(2)5-8-4-9(11(15)17-3)10-6-18-12(16)14(8,10)7-13/h8-10,12,16H,4-7H2,1-3H3/t8-,9+,10+,12+,14-/m1/s1
InChIKeyCWRZGDYDZSFYKP-MTTQLMSHSA-N
MW254.33 g/mol
LogP1.57
Rot. Bonds1

About methyl (1R,2S,5S,6S,8R)-2-hydroxy-10,10-dimethyl-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate

methyl (1R,2S,5S,6S,8R)-2-hydroxy-10,10-dimethyl-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate (PubChem CID 10491167) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl (1R,2S,5S,6S,8R)-2-hydroxy-10,10-dimethyl-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5S,6S,8R)-2-hydroxy-10,10-dimethyl-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate
PubChem CID10491167
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namemethyl (1R,2S,5S,6S,8R)-2-hydroxy-10,10-dimethyl-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]2CC(C)(C)C[C@@]23[C@@H](O)OC[C@@H]13
InChIInChI=1S/C14H22O4/c1-13(2)5-8-4-9(11(15)17-3)10-6-18-12(16)14(8,10)7-13/h8-10,12,16H,4-7H2,1-3H3/t8-,9+,10+,12+,14-/m1/s1
InChIKeyCWRZGDYDZSFYKP-MTTQLMSHSA-N
XLogP1.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,2S,5S,6S,8R)-2-hydroxy-10,10-dimethyl-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5S,6S,8R)-2-hydroxy-10,10-dimethyl-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate?
The IUPAC name of methyl (1R,2S,5S,6S,8R)-2-hydroxy-10,10-dimethyl-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate (CID 10491167) is methyl (1R,2S,5S,6S,8R)-2-hydroxy-10,10-dimethyl-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate.
What is the SMILES notation for methyl (1R,2S,5S,6S,8R)-2-hydroxy-10,10-dimethyl-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate?
The canonical SMILES for methyl (1R,2S,5S,6S,8R)-2-hydroxy-10,10-dimethyl-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate is COC(=O)[C@H]1C[C@@H]2CC(C)(C)C[C@@]23[C@@H](O)OC[C@@H]13.
What is the InChIKey of methyl (1R,2S,5S,6S,8R)-2-hydroxy-10,10-dimethyl-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate?
The InChIKey is CWRZGDYDZSFYKP-MTTQLMSHSA-N. The full InChI is InChI=1S/C14H22O4/c1-13(2)5-8-4-9(11(15)17-3)10-6-18-12(16)14(8,10)7-13/h8-10,12,16H,4-7H2,1-3H3/t8-,9+,10+,12+,14-/m1/s1.
What are the key properties of methyl (1R,2S,5S,6S,8R)-2-hydroxy-10,10-dimethyl-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate?
methyl (1R,2S,5S,6S,8R)-2-hydroxy-10,10-dimethyl-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5S,6S,8R)-2-hydroxy-10,10-dimethyl-3-oxatricyclo[6.3.0.01,5]undecane-6-carboxylate is sourced from PubChem (CID 10491167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).