methyl (1S)-8-oxabicyclo[3.2.1]octane-2-carboxylate

C9H14O3 — CID 139959776

IUPACmethyl (1S)-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1CCC2CC[C@@H]1O2
InChIInChI=1S/C9H14O3/c1-11-9(10)7-4-2-6-3-5-8(7)12-6/h6-8H,2-5H2,1H3/t6?,7?,8-/m0/s1
InChIKeyRWSLGPNIWWGPBM-RRQHEKLDSA-N
MW170.21 g/mol
LogP1.12
Rot. Bonds1

About methyl (1S)-8-oxabicyclo[3.2.1]octane-2-carboxylate

methyl (1S)-8-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 139959776) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl (1S)-8-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-8-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID139959776
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl (1S)-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1CCC2CC[C@@H]1O2
InChIInChI=1S/C9H14O3/c1-11-9(10)7-4-2-6-3-5-8(7)12-6/h6-8H,2-5H2,1H3/t6?,7?,8-/m0/s1
InChIKeyRWSLGPNIWWGPBM-RRQHEKLDSA-N
XLogP1.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1S)-8-oxabicyclo[3.2.1]octane-2-carboxylate (CID 139959776) is methyl (1S)-8-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1S)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1S)-8-oxabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1CCC2CC[C@@H]1O2.
What is the InChIKey of methyl (1S)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is RWSLGPNIWWGPBM-RRQHEKLDSA-N. The full InChI is InChI=1S/C9H14O3/c1-11-9(10)7-4-2-6-3-5-8(7)12-6/h6-8H,2-5H2,1H3/t6?,7?,8-/m0/s1.
What are the key properties of methyl (1S)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
methyl (1S)-8-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-8-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 139959776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).