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

C19H16O5 — CID 163115761

IUPAC3,8,12-trihydroxy-3-methyl-4,12-dihydro-2H-benzo[a]anthracene-1,7-dione
SMILESCC1(O)CC(=O)c2c(ccc3c2C(O)c2cccc(O)c2C3=O)C1
InChIInChI=1S/C19H16O5/c1-19(24)7-9-5-6-11-16(14(9)13(21)8-19)18(23)10-3-2-4-12(20)15(10)17(11)22/h2-6,18,20,23-24H,7-8H2,1H3
InChIKeyYJLOADGQCXRQCJ-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.90
Rot. Bonds

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

3,8,12-trihydroxy-3-methyl-4,12-dihydro-2H-benzo[a]anthracene-1,7-dione (PubChem CID 163115761) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is 3,8,12-trihydroxy-3-methyl-4,12-dihydro-2H-benzo[a]anthracene-1,7-dione.

Molecular Properties

Compound Name3,8,12-trihydroxy-3-methyl-4,12-dihydro-2H-benzo[a]anthracene-1,7-dione
PubChem CID163115761
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Name3,8,12-trihydroxy-3-methyl-4,12-dihydro-2H-benzo[a]anthracene-1,7-dione
SMILESCC1(O)CC(=O)c2c(ccc3c2C(O)c2cccc(O)c2C3=O)C1
InChIInChI=1S/C19H16O5/c1-19(24)7-9-5-6-11-16(14(9)13(21)8-19)18(23)10-3-2-4-12(20)15(10)17(11)22/h2-6,18,20,23-24H,7-8H2,1H3
InChIKeyYJLOADGQCXRQCJ-UHFFFAOYSA-N
XLogP1.90
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,7R,12R)-3,7,12-trihydroxy-8-methoxy-3-methyl-2,4,7,12-tetrahydrobenzo[a]anthracen-1-one
CID 163005174
(2R,3R)-2,3,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 71461512
(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
(3R)-8-[(1R,3S)-3,7-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-3,7-dihydroxy-3-methyl-2,4-dihydronaphthalen-1-one
CID 122398139
(3R)-9-(4,5-dihydroxy-6-methyloxan-2-yl)-3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 162931640
(1R,6S,13R)-6-hydroxy-15-methoxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one
CID 163096187
3,8-dihydroxy-9-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 78183248
(2R)-2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione
CID 132987765
(2S)-2-hydroxy-2-methyl-3,4-dihydro-1H-benzo[a]anthracene-7,12-dione
CID 162870286
[(1R,3S)-8-hydroxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-yl] acetate
CID 11089416
8-hydroxy-3,3,6-trimethyl-2,4-dihydrobenzo[j]phenanthridine-1,7,12-trione
CID 44588092

Frequently Asked Questions

What is the IUPAC name of 3,8,12-trihydroxy-3-methyl-4,12-dihydro-2H-benzo[a]anthracene-1,7-dione?
The IUPAC name of 3,8,12-trihydroxy-3-methyl-4,12-dihydro-2H-benzo[a]anthracene-1,7-dione (CID 163115761) is 3,8,12-trihydroxy-3-methyl-4,12-dihydro-2H-benzo[a]anthracene-1,7-dione.
What is the SMILES notation for 3,8,12-trihydroxy-3-methyl-4,12-dihydro-2H-benzo[a]anthracene-1,7-dione?
The canonical SMILES for 3,8,12-trihydroxy-3-methyl-4,12-dihydro-2H-benzo[a]anthracene-1,7-dione is CC1(O)CC(=O)c2c(ccc3c2C(O)c2cccc(O)c2C3=O)C1.
What is the InChIKey of 3,8,12-trihydroxy-3-methyl-4,12-dihydro-2H-benzo[a]anthracene-1,7-dione?
The InChIKey is YJLOADGQCXRQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5/c1-19(24)7-9-5-6-11-16(14(9)13(21)8-19)18(23)10-3-2-4-12(20)15(10)17(11)22/h2-6,18,20,23-24H,7-8H2,1H3.
What are the key properties of 3,8,12-trihydroxy-3-methyl-4,12-dihydro-2H-benzo[a]anthracene-1,7-dione?
3,8,12-trihydroxy-3-methyl-4,12-dihydro-2H-benzo[a]anthracene-1,7-dione has a molecular weight of 324.33 g/mol, XLogP of 1.90, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8,12-trihydroxy-3-methyl-4,12-dihydro-2H-benzo[a]anthracene-1,7-dione is sourced from PubChem (CID 163115761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).