methyl (1S,3S,6R,8S)-3-phenyl-2,4,7-trioxabicyclo[4.2.0]octane-8-carboxylate

C13H14O5 — CID 11311250

IUPACmethyl (1S,3S,6R,8S)-3-phenyl-2,4,7-trioxabicyclo[4.2.0]octane-8-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]12
InChIInChI=1S/C13H14O5/c1-15-12(14)11-10-9(17-11)7-16-13(18-10)8-5-3-2-4-6-8/h2-6,9-11,13H,7H2,1H3/t9-,10+,11+,13+/m1/s1
InChIKeyYLWSGWORUDULID-BLFANLJRSA-N
MW250.25 g/mol
LogP1.04
Rot. Bonds2

About methyl (1S,3S,6R,8S)-3-phenyl-2,4,7-trioxabicyclo[4.2.0]octane-8-carboxylate

methyl (1S,3S,6R,8S)-3-phenyl-2,4,7-trioxabicyclo[4.2.0]octane-8-carboxylate (PubChem CID 11311250) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl (1S,3S,6R,8S)-3-phenyl-2,4,7-trioxabicyclo[4.2.0]octane-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,6R,8S)-3-phenyl-2,4,7-trioxabicyclo[4.2.0]octane-8-carboxylate
PubChem CID11311250
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Namemethyl (1S,3S,6R,8S)-3-phenyl-2,4,7-trioxabicyclo[4.2.0]octane-8-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]12
InChIInChI=1S/C13H14O5/c1-15-12(14)11-10-9(17-11)7-16-13(18-10)8-5-3-2-4-6-8/h2-6,9-11,13H,7H2,1H3/t9-,10+,11+,13+/m1/s1
InChIKeyYLWSGWORUDULID-BLFANLJRSA-N
XLogP1.04
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1S,3S,6R,8S)-3-phenyl-2,4,7-trioxabicyclo[4.2.0]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,6R,8S)-3-phenyl-2,4,7-trioxabicyclo[4.2.0]octane-8-carboxylate?
The IUPAC name of methyl (1S,3S,6R,8S)-3-phenyl-2,4,7-trioxabicyclo[4.2.0]octane-8-carboxylate (CID 11311250) is methyl (1S,3S,6R,8S)-3-phenyl-2,4,7-trioxabicyclo[4.2.0]octane-8-carboxylate.
What is the SMILES notation for methyl (1S,3S,6R,8S)-3-phenyl-2,4,7-trioxabicyclo[4.2.0]octane-8-carboxylate?
The canonical SMILES for methyl (1S,3S,6R,8S)-3-phenyl-2,4,7-trioxabicyclo[4.2.0]octane-8-carboxylate is COC(=O)[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]12.
What is the InChIKey of methyl (1S,3S,6R,8S)-3-phenyl-2,4,7-trioxabicyclo[4.2.0]octane-8-carboxylate?
The InChIKey is YLWSGWORUDULID-BLFANLJRSA-N. The full InChI is InChI=1S/C13H14O5/c1-15-12(14)11-10-9(17-11)7-16-13(18-10)8-5-3-2-4-6-8/h2-6,9-11,13H,7H2,1H3/t9-,10+,11+,13+/m1/s1.
What are the key properties of methyl (1S,3S,6R,8S)-3-phenyl-2,4,7-trioxabicyclo[4.2.0]octane-8-carboxylate?
methyl (1S,3S,6R,8S)-3-phenyl-2,4,7-trioxabicyclo[4.2.0]octane-8-carboxylate has a molecular weight of 250.25 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,6R,8S)-3-phenyl-2,4,7-trioxabicyclo[4.2.0]octane-8-carboxylate is sourced from PubChem (CID 11311250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).