methyl (1R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate

C12H18O6 — CID 70965617

IUPACmethyl (1R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
SMILESCOC(=O)C1C2O[C@@H]3COC(C)(C)O[C@H]3[C@H](O)C21
InChIInChI=1S/C12H18O6/c1-12(2)16-4-5-9(18-12)8(13)6-7(10(6)17-5)11(14)15-3/h5-10,13H,4H2,1-3H3/t5-,6?,7?,8-,9-,10?/m1/s1
InChIKeyQYEFEDBWYRYWSA-PJLXRGQZSA-N
MW258.27 g/mol
LogP-0.31
Rot. Bonds1

About methyl (1R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate

methyl (1R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate (PubChem CID 70965617) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is methyl (1R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
PubChem CID70965617
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Namemethyl (1R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
SMILESCOC(=O)C1C2O[C@@H]3COC(C)(C)O[C@H]3[C@H](O)C21
InChIInChI=1S/C12H18O6/c1-12(2)16-4-5-9(18-12)8(13)6-7(10(6)17-5)11(14)15-3/h5-10,13H,4H2,1-3H3/t5-,6?,7?,8-,9-,10?/m1/s1
InChIKeyQYEFEDBWYRYWSA-PJLXRGQZSA-N
XLogP-0.31
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate?
The IUPAC name of methyl (1R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate (CID 70965617) is methyl (1R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate.
What is the SMILES notation for methyl (1R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate?
The canonical SMILES for methyl (1R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate is COC(=O)C1C2O[C@@H]3COC(C)(C)O[C@H]3[C@H](O)C21.
What is the InChIKey of methyl (1R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate?
The InChIKey is QYEFEDBWYRYWSA-PJLXRGQZSA-N. The full InChI is InChI=1S/C12H18O6/c1-12(2)16-4-5-9(18-12)8(13)6-7(10(6)17-5)11(14)15-3/h5-10,13H,4H2,1-3H3/t5-,6?,7?,8-,9-,10?/m1/s1.
What are the key properties of methyl (1R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate?
methyl (1R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate has a molecular weight of 258.27 g/mol, XLogP of -0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate is sourced from PubChem (CID 70965617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).