methyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C9H14O3 — CID 59319777

IUPACmethyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1C2CCC(O2)[C@H]1C
InChIInChI=1S/C9H14O3/c1-5-6-3-4-7(12-6)8(5)9(10)11-2/h5-8H,3-4H2,1-2H3/t5-,6?,7?,8?/m1/s1
InChIKeyONYIJNIXGSAGMY-NIYQRSRNSA-N
MW170.21 g/mol
LogP0.97
Rot. Bonds1

About methyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate

methyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59319777) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID59319777
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1C2CCC(O2)[C@H]1C
InChIInChI=1S/C9H14O3/c1-5-6-3-4-7(12-6)8(5)9(10)11-2/h5-8H,3-4H2,1-2H3/t5-,6?,7?,8?/m1/s1
InChIKeyONYIJNIXGSAGMY-NIYQRSRNSA-N
XLogP0.97
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 ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 59319777) is methyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)C1C2CCC(O2)[C@H]1C.
What is the InChIKey of methyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ONYIJNIXGSAGMY-NIYQRSRNSA-N. The full InChI is InChI=1S/C9H14O3/c1-5-6-3-4-7(12-6)8(5)9(10)11-2/h5-8H,3-4H2,1-2H3/t5-,6?,7?,8?/m1/s1.
What are the key properties of methyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
methyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59319777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).