2-methoxybicyclo[2.2.0]hexa-1(4),2,5-triene;2-(2-oxo-1,3-oxazolidin-5-yl)ethyl methanesulfonate

C13H17NO6S — CID 19420841

IUPAC2-methoxybicyclo[2.2.0]hexa-1(4),2,5-triene;2-(2-oxo-1,3-oxazolidin-5-yl)ethyl methanesulfonate
SMILESCOc1cc2ccc1=2.CS(=O)(=O)OCCC1CNC(=O)O1
InChIInChI=1S/C7H6O.C6H11NO5S/c1-8-7-4-5-2-3-6(5)7;1-13(9,10)11-3-2-5-4-7-6(8)12-5/h2-4H,1H3;5H,2-4H2,1H3,(H,7,8)
InChIKeyGYLXWVXSINXABD-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.76
Rot. Bonds5

About 2-methoxybicyclo[2.2.0]hexa-1(4),2,5-triene;2-(2-oxo-1,3-oxazolidin-5-yl)ethyl methanesulfonate

2-methoxybicyclo[2.2.0]hexa-1(4),2,5-triene;2-(2-oxo-1,3-oxazolidin-5-yl)ethyl methanesulfonate (PubChem CID 19420841) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-methoxybicyclo[2.2.0]hexa-1(4),2,5-triene;2-(2-oxo-1,3-oxazolidin-5-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-methoxybicyclo[2.2.0]hexa-1(4),2,5-triene;2-(2-oxo-1,3-oxazolidin-5-yl)ethyl methanesulfonate
PubChem CID19420841
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name2-methoxybicyclo[2.2.0]hexa-1(4),2,5-triene;2-(2-oxo-1,3-oxazolidin-5-yl)ethyl methanesulfonate
SMILESCOc1cc2ccc1=2.CS(=O)(=O)OCCC1CNC(=O)O1
InChIInChI=1S/C7H6O.C6H11NO5S/c1-8-7-4-5-2-3-6(5)7;1-13(9,10)11-3-2-5-4-7-6(8)12-5/h2-4H,1H3;5H,2-4H2,1H3,(H,7,8)
InChIKeyGYLXWVXSINXABD-UHFFFAOYSA-N
XLogP0.76
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxybicyclo[2.2.0]hexa-1(4),2,5-triene;2-(2-oxo-1,3-oxazolidin-5-yl)ethyl methanesulfonate?
The IUPAC name of 2-methoxybicyclo[2.2.0]hexa-1(4),2,5-triene;2-(2-oxo-1,3-oxazolidin-5-yl)ethyl methanesulfonate (CID 19420841) is 2-methoxybicyclo[2.2.0]hexa-1(4),2,5-triene;2-(2-oxo-1,3-oxazolidin-5-yl)ethyl methanesulfonate.
What is the SMILES notation for 2-methoxybicyclo[2.2.0]hexa-1(4),2,5-triene;2-(2-oxo-1,3-oxazolidin-5-yl)ethyl methanesulfonate?
The canonical SMILES for 2-methoxybicyclo[2.2.0]hexa-1(4),2,5-triene;2-(2-oxo-1,3-oxazolidin-5-yl)ethyl methanesulfonate is COc1cc2ccc1=2.CS(=O)(=O)OCCC1CNC(=O)O1.
What is the InChIKey of 2-methoxybicyclo[2.2.0]hexa-1(4),2,5-triene;2-(2-oxo-1,3-oxazolidin-5-yl)ethyl methanesulfonate?
The InChIKey is GYLXWVXSINXABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O.C6H11NO5S/c1-8-7-4-5-2-3-6(5)7;1-13(9,10)11-3-2-5-4-7-6(8)12-5/h2-4H,1H3;5H,2-4H2,1H3,(H,7,8).
What are the key properties of 2-methoxybicyclo[2.2.0]hexa-1(4),2,5-triene;2-(2-oxo-1,3-oxazolidin-5-yl)ethyl methanesulfonate?
2-methoxybicyclo[2.2.0]hexa-1(4),2,5-triene;2-(2-oxo-1,3-oxazolidin-5-yl)ethyl methanesulfonate has a molecular weight of 315.35 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxybicyclo[2.2.0]hexa-1(4),2,5-triene;2-(2-oxo-1,3-oxazolidin-5-yl)ethyl methanesulfonate is sourced from PubChem (CID 19420841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).