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CID 7333333

PubChem CID
7333333
Structure
CID 7333333_small.png
Molecular Formula
Status
Non-live
Molecular Weight
206.28 g/mol
Dates
  • Create:
    2006-07-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 7333333.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,1'S,2R,2'R,4'S,5'R,6'R)-4'-methylspiro[cyclopropane-2,3'-tricyclo[4.2.1.02,5]nonane]-1-carboxylic acid

2.1.2 InChI

InChI=1S/C13H18O2/c1-6-10-7-2-3-8(4-7)11(10)13(6)5-9(13)12(14)15/h6-11H,2-5H2,1H3,(H,14,15)/t6-,7+,8-,9-,10-,11+,13-/m0/s1

2.1.3 InChIKey

FKLRWFLLQHQLSX-GGPLMKFESA-N

2.1.4 SMILES

C[C@H]1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2[C@@]14C[C@H]4C(=O)O

2.2 Molecular Formula

C13H18O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
206.28 g/mol
Property Name
XLogP3-AA
Property Value
2.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
206.130679813 g/mol
Property Name
Monoisotopic Mass
Property Value
206.130679813 g/mol
Property Name
Topological Polar Surface Area
Property Value
37.3 A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
350
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
7
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

4 Information Sources

CONTENTS