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3,8,12-Tri-O-acetoxy-7-desoxyingol-7-one

PubChem CID
536098
Structure
3,8,12-Tri-O-acetoxy-7-desoxyingol-7-one_small.png
Molecular Formula
Synonyms
  • 3,8,12-Tri-O-acetoxy-7-desoxyingol-7-one
  • JJQJYOQVWGTSJA-PKNBQFBNSA-N
Molecular Weight
490.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-27
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3,8,12-Tri-O-acetoxy-7-desoxyingol-7-one.png

1.2 3D Status

Conformer generation is disallowed since too many undefined stereo centers

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(8,13-diacetyloxy-3,6,6,10,14-pentamethyl-2,9-dioxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-4-yl) acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C26H34O9/c1-11-9-26-23(34-16(6)29)12(2)10-25(26,35-26)22(31)13(3)20(32-14(4)27)17-18(24(17,7)8)21(19(11)30)33-15(5)28/h9,12-13,17-18,20-21,23H,10H2,1-8H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

JJQJYOQVWGTSJA-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC1CC23C(=O)C(C(C4C(C4(C)C)C(C(=O)C(=CC2(C1OC(=O)C)O3)C)OC(=O)C)OC(=O)C)C
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C26H34O9
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
490.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
490.22028266 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
490.22028266 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
126Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
35
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1040
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
9
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
1
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 2019.01.04)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

NIST Number
203027
Library
Main library
Total Peaks
357
m/z Top Peak
43
m/z 2nd Highest
28
m/z 3rd Highest
41
Thumbnail
Thumbnail

6 Information Sources

  1. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    3,8,12-Tri-O-acetoxy-7-desoxyingol-7-one
    http://www.nist.gov/srd/nist1a.cfm
  2. PubChem
CONTENTS