benzyl (4-oxooxan-3-yl) carbonate

C13H14O5 — CID 135037415

IUPACbenzyl (4-oxooxan-3-yl) carbonate
SMILESO=C(OCc1ccccc1)OC1COCCC1=O
InChIInChI=1S/C13H14O5/c14-11-6-7-16-9-12(11)18-13(15)17-8-10-4-2-1-3-5-10/h1-5,12H,6-9H2
InChIKeyYJANTAWWUXEIFB-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.70
Rot. Bonds3

About benzyl (4-oxooxan-3-yl) carbonate

benzyl (4-oxooxan-3-yl) carbonate (PubChem CID 135037415) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is benzyl (4-oxooxan-3-yl) carbonate.

Molecular Properties

Compound Namebenzyl (4-oxooxan-3-yl) carbonate
PubChem CID135037415
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Namebenzyl (4-oxooxan-3-yl) carbonate
SMILESO=C(OCc1ccccc1)OC1COCCC1=O
InChIInChI=1S/C13H14O5/c14-11-6-7-16-9-12(11)18-13(15)17-8-10-4-2-1-3-5-10/h1-5,12H,6-9H2
InChIKeyYJANTAWWUXEIFB-UHFFFAOYSA-N
XLogP1.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (4-oxooxan-3-yl) carbonate?
The IUPAC name of benzyl (4-oxooxan-3-yl) carbonate (CID 135037415) is benzyl (4-oxooxan-3-yl) carbonate.
What is the SMILES notation for benzyl (4-oxooxan-3-yl) carbonate?
The canonical SMILES for benzyl (4-oxooxan-3-yl) carbonate is O=C(OCc1ccccc1)OC1COCCC1=O.
What is the InChIKey of benzyl (4-oxooxan-3-yl) carbonate?
The InChIKey is YJANTAWWUXEIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c14-11-6-7-16-9-12(11)18-13(15)17-8-10-4-2-1-3-5-10/h1-5,12H,6-9H2.
What are the key properties of benzyl (4-oxooxan-3-yl) carbonate?
benzyl (4-oxooxan-3-yl) carbonate has a molecular weight of 250.25 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4-oxooxan-3-yl) carbonate is sourced from PubChem (CID 135037415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).