(2S)-2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione

C19H16O3 — CID 162870286

IUPAC(2S)-2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione
SMILESC[C@]1(O)CCc2ccc3c(c2C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C19H16O3/c1-19(22)9-8-11-6-7-14-16(15(11)10-19)18(21)13-5-3-2-4-12(13)17(14)20/h2-7,22H,8-10H2,1H3/t19-/m0/s1
InChIKeySIJURHHKUFYDRK-IBGZPJMESA-N
MW292.33 g/mol
LogP2.70
Rot. Bonds

About (2S)-2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione

(2S)-2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione (PubChem CID 162870286) has the molecular formula C19H16O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione
PubChem CID162870286
Molecular FormulaC19H16O3
Molecular Weight292.33 g/mol
Exact Mass292.11
IUPAC Name(2S)-2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione
SMILESC[C@]1(O)CCc2ccc3c(c2C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C19H16O3/c1-19(22)9-8-11-6-7-14-16(15(11)10-19)18(21)13-5-3-2-4-12(13)17(14)20/h2-7,22H,8-10H2,1H3/t19-/m0/s1
InChIKeySIJURHHKUFYDRK-IBGZPJMESA-N
XLogP2.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze (2S)-2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione
CID 132987765
1,2-dihydrocyclobuta[a]anthracene-5,10-dione
CID 23511070
spiro[1,3-dihydrocyclopenta[a]anthracene-2,2'-indene]-1',3',6,11-tetrone
CID 102500026
9-acetyl-6,9-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 13051574
(2R,3R)-2,3,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 71461512
(2R)-2-hydroxy-2-methyl-3,4-dihydronaphthalen-1-one
CID 14120941
11-methoxy-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione
CID 10565565
9-acetyl-9-hydroxy-6,11-dimethoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 12819113
3,3-dimethyl-2,4-dihydrotetracene-1,6,11-trione
CID 13130307
hexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1,4,6,8,11,16(24),17,19(23)-octaene-3,10-dione
CID 170901544
(3S,4R)-3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 11267725
3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 72776607

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione?
The IUPAC name of (2S)-2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione (CID 162870286) is (2S)-2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione.
What is the SMILES notation for (2S)-2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione?
The canonical SMILES for (2S)-2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione is C[C@]1(O)CCc2ccc3c(c2C1)C(=O)c1ccccc1C3=O.
What is the InChIKey of (2S)-2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione?
The InChIKey is SIJURHHKUFYDRK-IBGZPJMESA-N. The full InChI is InChI=1S/C19H16O3/c1-19(22)9-8-11-6-7-14-16(15(11)10-19)18(21)13-5-3-2-4-12(13)17(14)20/h2-7,22H,8-10H2,1H3/t19-/m0/s1.
What are the key properties of (2S)-2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione?
(2S)-2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione has a molecular weight of 292.33 g/mol, XLogP of 2.70, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione is sourced from PubChem (CID 162870286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).