methyl (3R,4R)-4-methyloxane-3-carboxylate

C8H14O3 — CID 14417476

IUPACmethyl (3R,4R)-4-methyloxane-3-carboxylate
SMILESCOC(=O)[C@H]1COCC[C@H]1C
InChIInChI=1S/C8H14O3/c1-6-3-4-11-5-7(6)8(9)10-2/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1
InChIKeyDMBMUCDTIMZIAQ-RQJHMYQMSA-N
MW158.20 g/mol
LogP0.83
Rot. Bonds1

About methyl (3R,4R)-4-methyloxane-3-carboxylate

methyl (3R,4R)-4-methyloxane-3-carboxylate (PubChem CID 14417476) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is methyl (3R,4R)-4-methyloxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-methyloxane-3-carboxylate
PubChem CID14417476
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namemethyl (3R,4R)-4-methyloxane-3-carboxylate
SMILESCOC(=O)[C@H]1COCC[C@H]1C
InChIInChI=1S/C8H14O3/c1-6-3-4-11-5-7(6)8(9)10-2/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1
InChIKeyDMBMUCDTIMZIAQ-RQJHMYQMSA-N
XLogP0.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-methyloxane-3-carboxylate?
The IUPAC name of methyl (3R,4R)-4-methyloxane-3-carboxylate (CID 14417476) is methyl (3R,4R)-4-methyloxane-3-carboxylate.
What is the SMILES notation for methyl (3R,4R)-4-methyloxane-3-carboxylate?
The canonical SMILES for methyl (3R,4R)-4-methyloxane-3-carboxylate is COC(=O)[C@H]1COCC[C@H]1C.
What is the InChIKey of methyl (3R,4R)-4-methyloxane-3-carboxylate?
The InChIKey is DMBMUCDTIMZIAQ-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H14O3/c1-6-3-4-11-5-7(6)8(9)10-2/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1.
What are the key properties of methyl (3R,4R)-4-methyloxane-3-carboxylate?
methyl (3R,4R)-4-methyloxane-3-carboxylate has a molecular weight of 158.20 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-4-methyloxane-3-carboxylate is sourced from PubChem (CID 14417476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).