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Benz(a)anthracene-5,6-diol, 5,6-dihydro-12-(hydroxymethyl)-7-methyl-, trans-

PubChem CID
135575
Structure
Benz(a)anthracene-5,6-diol, 5,6-dihydro-12-(hydroxymethyl)-7-methyl-, trans-_small.png
Benz(a)anthracene-5,6-diol, 5,6-dihydro-12-(hydroxymethyl)-7-methyl-, trans-_3D_Structure.png
Molecular Formula
Synonyms
  • 74257-12-8
  • Benz(a)anthracene-5,6-diol, 5,6-dihydro-12-(hydroxymethyl)-7-methyl-, trans-
  • DTXSID50995770
  • CDA73896
  • 12-(Hydroxymethyl)-7-methyl-5,6-dihydrotetraphene-5,6-diol
Molecular Weight
306.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Benz(a)anthracene-5,6-diol, 5,6-dihydro-12-(hydroxymethyl)-7-methyl-, trans-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5S,6S)-12-(hydroxymethyl)-7-methyl-5,6-dihydrobenzo[a]anthracene-5,6-diol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C20H18O3/c1-11-12-6-2-3-7-13(12)16(10-21)18-14-8-4-5-9-15(14)19(22)20(23)17(11)18/h2-9,19-23H,10H2,1H3/t19-,20-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

QOHPSSDCGJLZCM-PMACEKPBSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC1=C2[C@@H]([C@H](C3=CC=CC=C3C2=C(C4=CC=CC=C14)CO)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C20H18O3
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

74257-12-8

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
306.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
306.125594432 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
306.125594432 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
60.7 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
425
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
2
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)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

Source of Spectrum
W5-1989-8370-1
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Classification

7.1 ChemIDplus

8 Information Sources

  1. ChemIDplus
    Benz(a)anthracene-5,6-diol, 5,6-dihydro-12-(hydroxymethyl)-7-methyl-, trans-
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0074257128
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    12-(Hydroxymethyl)-7-methyl-5,6-dihydrotetraphene-5,6-diol
    https://comptox.epa.gov/dashboard/DTXSID50995770
  3. SpectraBase
    (5S,6S)-12-(hydroxymethyl)-7-methyl-5,6-dihydrobenzo[a]anthracene-5,6-diol
    https://spectrabase.com/spectrum/JzyY6iBc29q
  4. Wikidata
    12-(Hydroxymethyl)-7-methyl-5,6-dihydrotetraphene-5,6-diol
    https://www.wikidata.org/wiki/Q82987362
  5. PubChem
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