methyl (1R,2S,6R)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate

C16H20O4 — CID 98389801

IUPACmethyl (1R,2S,6R)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate
SMILESCOC(=O)[C@]1(COCc2ccccc2)CCC[C@H]2O[C@@H]21
InChIInChI=1S/C16H20O4/c1-18-15(17)16(9-5-8-13-14(16)20-13)11-19-10-12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-11H2,1H3/t13-,14+,16+/m1/s1
InChIKeyDMQXLAPMSKEJED-YCPHGPKFSA-N
MW276.33 g/mol
LogP2.31
Rot. Bonds5

About methyl (1R,2S,6R)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate

methyl (1R,2S,6R)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate (PubChem CID 98389801) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is methyl (1R,2S,6R)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,6R)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate
PubChem CID98389801
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namemethyl (1R,2S,6R)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate
SMILESCOC(=O)[C@]1(COCc2ccccc2)CCC[C@H]2O[C@@H]21
InChIInChI=1S/C16H20O4/c1-18-15(17)16(9-5-8-13-14(16)20-13)11-19-10-12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-11H2,1H3/t13-,14+,16+/m1/s1
InChIKeyDMQXLAPMSKEJED-YCPHGPKFSA-N
XLogP2.31
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,6R)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate?
The IUPAC name of methyl (1R,2S,6R)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate (CID 98389801) is methyl (1R,2S,6R)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,6R)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,6R)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate is COC(=O)[C@]1(COCc2ccccc2)CCC[C@H]2O[C@@H]21.
What is the InChIKey of methyl (1R,2S,6R)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate?
The InChIKey is DMQXLAPMSKEJED-YCPHGPKFSA-N. The full InChI is InChI=1S/C16H20O4/c1-18-15(17)16(9-5-8-13-14(16)20-13)11-19-10-12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-11H2,1H3/t13-,14+,16+/m1/s1.
What are the key properties of methyl (1R,2S,6R)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate?
methyl (1R,2S,6R)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate has a molecular weight of 276.33 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,6R)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate is sourced from PubChem (CID 98389801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).