methyl (2S,3S)-3-hydroxy-8-oxabicyclo[3.2.1]octane-2-carboxylate

C9H14O4 — CID 57137401

IUPACmethyl (2S,3S)-3-hydroxy-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(C[C@@H]1O)O2
InChIInChI=1S/C9H14O4/c1-12-9(11)8-6(10)4-5-2-3-7(8)13-5/h5-8,10H,2-4H2,1H3/t5?,6-,7?,8-/m0/s1
InChIKeyCPQQYPDGFNHKHF-CDGKJWJHSA-N
MW186.21 g/mol
LogP0.09
Rot. Bonds1

About methyl (2S,3S)-3-hydroxy-8-oxabicyclo[3.2.1]octane-2-carboxylate

methyl (2S,3S)-3-hydroxy-8-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 57137401) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl (2S,3S)-3-hydroxy-8-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-hydroxy-8-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID57137401
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl (2S,3S)-3-hydroxy-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(C[C@@H]1O)O2
InChIInChI=1S/C9H14O4/c1-12-9(11)8-6(10)4-5-2-3-7(8)13-5/h5-8,10H,2-4H2,1H3/t5?,6-,7?,8-/m0/s1
InChIKeyCPQQYPDGFNHKHF-CDGKJWJHSA-N
XLogP0.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-hydroxy-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-hydroxy-8-oxabicyclo[3.2.1]octane-2-carboxylate (CID 57137401) is methyl (2S,3S)-3-hydroxy-8-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-hydroxy-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-hydroxy-8-oxabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@H]1C2CCC(C[C@@H]1O)O2.
What is the InChIKey of methyl (2S,3S)-3-hydroxy-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is CPQQYPDGFNHKHF-CDGKJWJHSA-N. The full InChI is InChI=1S/C9H14O4/c1-12-9(11)8-6(10)4-5-2-3-7(8)13-5/h5-8,10H,2-4H2,1H3/t5?,6-,7?,8-/m0/s1.
What are the key properties of methyl (2S,3S)-3-hydroxy-8-oxabicyclo[3.2.1]octane-2-carboxylate?
methyl (2S,3S)-3-hydroxy-8-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 186.21 g/mol, XLogP of 0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-hydroxy-8-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 57137401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).