An official website of the United States government

[(1S,2R,6S,7R,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate

PubChem CID
44263911
Structure
[(1S,2R,6S,7R,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate_small.png
[(1S,2R,6S,7R,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate_3D_Structure.png
Molecular Formula
Synonyms
  • CHEMBL6951
  • BDBM50143515
  • Benzoic acid (1S,2R,6S,7R,8R)-3,5-dioxo-4,10-dioxa-tricyclo[5.2.1.0*2,6*]dec-8-ylmethyl ester
Molecular Weight
302.28 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2009-11-19
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
[(1S,2R,6S,7R,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S,2R,6S,7R,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl benzoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C16H14O6/c17-14(8-4-2-1-3-5-8)20-7-9-6-10-11-12(13(9)21-10)16(19)22-15(11)18/h1-5,9-13H,6-7H2/t9-,10+,11+,12+,13-/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

SZDQLXRYGYIPFW-QNWJLWSRSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1[C@@H]([C@@H]2[C@@H]3[C@H]([C@H]1O2)C(=O)OC3=O)COC(=O)C4=CC=CC=C4
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C16H14O6
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.3.2 Nikkaji Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
302.28 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
1.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
302.07903816 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
302.07903816 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
78.9Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
22
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
509
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
5
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Literature

5.1 Consolidated References

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 ChEMBL Target Tree

7.2 MolGenie Organic Chemistry Ontology

8 Information Sources

CONTENTS