(3S)-1,3,4-trihydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-benzo[a]anthracene-7,12-dione

C20H18O6 — CID 156543895

IUPAC(3S)-1,3,4-trihydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-benzo[a]anthracene-7,12-dione
SMILESCOc1cccc2c1C(=O)c1ccc3c(c1C2=O)C(O)C[C@](C)(O)C3O
InChIInChI=1S/C20H18O6/c1-20(25)8-12(21)14-11(19(20)24)7-6-10-16(14)18(23)9-4-3-5-13(26-2)15(9)17(10)22/h3-7,12,19,21,24-25H,8H2,1-2H3/t12?,19?,20-/m0/s1
InChIKeyYQFQFIPDVNRVMA-BBKQXDTISA-N
MW354.36 g/mol
LogP1.69
Rot. Bonds1

About (3S)-1,3,4-trihydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-benzo[a]anthracene-7,12-dione

(3S)-1,3,4-trihydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-benzo[a]anthracene-7,12-dione (PubChem CID 156543895) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is (3S)-1,3,4-trihydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-benzo[a]anthracene-7,12-dione.

Molecular Properties

Compound Name(3S)-1,3,4-trihydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-benzo[a]anthracene-7,12-dione
PubChem CID156543895
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name(3S)-1,3,4-trihydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-benzo[a]anthracene-7,12-dione
SMILESCOc1cccc2c1C(=O)c1ccc3c(c1C2=O)C(O)C[C@](C)(O)C3O
InChIInChI=1S/C20H18O6/c1-20(25)8-12(21)14-11(19(20)24)7-6-10-16(14)18(23)9-4-3-5-13(26-2)15(9)17(10)22/h3-7,12,19,21,24-25H,8H2,1-2H3/t12?,19?,20-/m0/s1
InChIKeyYQFQFIPDVNRVMA-BBKQXDTISA-N
XLogP1.69
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-1,3,4-trihydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-benzo[a]anthracene-7,12-dione with MolForge

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Related Compounds

(9S)-6,7,9,11-tetrahydroxy-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 142369617
1,5-dimethoxyfluoren-9-one
CID 19594782
9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;molecular iodine
CID 157425518
dipotassium;(7S,9S)-9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;carbonate
CID 70637043
(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
4'-(aminooxymethyl)-6,7,11-trihydroxy-4-methoxyspiro[8,10-dihydro-7H-tetracene-9,3'-dioxetane]-5,12-dione
CID 171065001
2,4,5,12-tetrahydroxy-7-methoxy-N-methyl-N-[2-(methylamino)ethyl]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 166149911
5-methoxytetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),4(9),5,7,13-pentaene-3,10-dione
CID 85139008
1-(2-hydroxyethoxy)-5-methoxyanthracene-9,10-dione
CID 90269328
(2R)-N-(2-formamidoethyl)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 170636701
N-[(Z)-1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]benzenesulfonamide
CID 101432074

Frequently Asked Questions

What is the IUPAC name of (3S)-1,3,4-trihydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-benzo[a]anthracene-7,12-dione?
The IUPAC name of (3S)-1,3,4-trihydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-benzo[a]anthracene-7,12-dione (CID 156543895) is (3S)-1,3,4-trihydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-benzo[a]anthracene-7,12-dione.
What is the SMILES notation for (3S)-1,3,4-trihydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-benzo[a]anthracene-7,12-dione?
The canonical SMILES for (3S)-1,3,4-trihydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-benzo[a]anthracene-7,12-dione is COc1cccc2c1C(=O)c1ccc3c(c1C2=O)C(O)C[C@](C)(O)C3O.
What is the InChIKey of (3S)-1,3,4-trihydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-benzo[a]anthracene-7,12-dione?
The InChIKey is YQFQFIPDVNRVMA-BBKQXDTISA-N. The full InChI is InChI=1S/C20H18O6/c1-20(25)8-12(21)14-11(19(20)24)7-6-10-16(14)18(23)9-4-3-5-13(26-2)15(9)17(10)22/h3-7,12,19,21,24-25H,8H2,1-2H3/t12?,19?,20-/m0/s1.
What are the key properties of (3S)-1,3,4-trihydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-benzo[a]anthracene-7,12-dione?
(3S)-1,3,4-trihydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-benzo[a]anthracene-7,12-dione has a molecular weight of 354.36 g/mol, XLogP of 1.69, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,3,4-trihydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-benzo[a]anthracene-7,12-dione is sourced from PubChem (CID 156543895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).