methyl (1R,2S,4S)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate

C11H18O3 — CID 10584112

IUPACmethyl (1R,2S,4S)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)[C@@]12CC[C@@H](C[C@@H]1O)C2(C)C
InChIInChI=1S/C11H18O3/c1-10(2)7-4-5-11(10,8(12)6-7)9(13)14-3/h7-8,12H,4-6H2,1-3H3/t7-,8-,11+/m0/s1
InChIKeyAGBWGRASZBDMOZ-DKCNOQQISA-N
MW198.26 g/mol
LogP1.35
Rot. Bonds1

About methyl (1R,2S,4S)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate

methyl (1R,2S,4S)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 10584112) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl (1R,2S,4S)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4S)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate
PubChem CID10584112
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl (1R,2S,4S)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)[C@@]12CC[C@@H](C[C@@H]1O)C2(C)C
InChIInChI=1S/C11H18O3/c1-10(2)7-4-5-11(10,8(12)6-7)9(13)14-3/h7-8,12H,4-6H2,1-3H3/t7-,8-,11+/m0/s1
InChIKeyAGBWGRASZBDMOZ-DKCNOQQISA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4S)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of methyl (1R,2S,4S)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate (CID 10584112) is methyl (1R,2S,4S)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,4S)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,4S)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate is COC(=O)[C@@]12CC[C@@H](C[C@@H]1O)C2(C)C.
What is the InChIKey of methyl (1R,2S,4S)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is AGBWGRASZBDMOZ-DKCNOQQISA-N. The full InChI is InChI=1S/C11H18O3/c1-10(2)7-4-5-11(10,8(12)6-7)9(13)14-3/h7-8,12H,4-6H2,1-3H3/t7-,8-,11+/m0/s1.
What are the key properties of methyl (1R,2S,4S)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate?
methyl (1R,2S,4S)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4S)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 10584112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).