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CID 7011735

PubChem CID
7011735
Structure
CID 7011735_small.png
Molecular Formula
Status
Non-live
Molecular Weight
293.36 g/mol
Dates
  • Create:
    2006-07-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 7011735.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

butyl (1S,5S,6R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

2.1.2 InChI

InChI=1S/C16H23NO4/c1-4-5-8-20-15(19)12-11-6-7-16(21-11)9-17(10(2)3)14(18)13(12)16/h6-7,10-13H,4-5,8-9H2,1-3H3/t11-,12+,13-,16-/m1/s1

2.1.3 InChIKey

IQBVDBONJLSTKR-OQMKEHIESA-N

2.1.4 SMILES

CCCCOC(=O)[C@H]1[C@H]2C=C[C@@]3([C@H]1C(=O)N(C3)C(C)C)O2

2.2 Molecular Formula

C16H23NO4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
293.36 g/mol
Property Name
XLogP3-AA
Property Value
1.1
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
293.16270821 g/mol
Property Name
Monoisotopic Mass
Property Value
293.16270821 g/mol
Property Name
Topological Polar Surface Area
Property Value
55.8 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
487
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
4
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS