(3R)-3-hydroxy-8-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

C20H16O5 — CID 10019885

IUPAC(3R)-3-hydroxy-8-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILESCOc1cccc2c1C(=O)c1ccc3c(c1C2=O)C(=O)C[C@](C)(O)C3
InChIInChI=1S/C20H16O5/c1-20(24)8-10-6-7-12-17(15(10)13(21)9-20)19(23)11-4-3-5-14(25-2)16(11)18(12)22/h3-7,24H,8-9H2,1-2H3/t20-/m1/s1
InChIKeyXZLGWJORNHETKI-HXUWFJFHSA-N
MW336.34 g/mol
LogP2.35
Rot. Bonds1

About (3R)-3-hydroxy-8-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

(3R)-3-hydroxy-8-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione (PubChem CID 10019885) has the molecular formula C20H16O5 and a molecular weight of 336.34 g/mol. Its IUPAC name is (3R)-3-hydroxy-8-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione.

Molecular Properties

Compound Name(3R)-3-hydroxy-8-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
PubChem CID10019885
Molecular FormulaC20H16O5
Molecular Weight336.34 g/mol
Exact Mass336.10
IUPAC Name(3R)-3-hydroxy-8-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILESCOc1cccc2c1C(=O)c1ccc3c(c1C2=O)C(=O)C[C@](C)(O)C3
InChIInChI=1S/C20H16O5/c1-20(24)8-10-6-7-12-17(15(10)13(21)9-20)19(23)11-4-3-5-14(25-2)16(11)18(12)22/h3-7,24H,8-9H2,1-2H3/t20-/m1/s1
InChIKeyXZLGWJORNHETKI-HXUWFJFHSA-N
XLogP2.35
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-8-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?
The IUPAC name of (3R)-3-hydroxy-8-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione (CID 10019885) is (3R)-3-hydroxy-8-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione.
What is the SMILES notation for (3R)-3-hydroxy-8-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?
The canonical SMILES for (3R)-3-hydroxy-8-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione is COc1cccc2c1C(=O)c1ccc3c(c1C2=O)C(=O)C[C@](C)(O)C3.
What is the InChIKey of (3R)-3-hydroxy-8-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?
The InChIKey is XZLGWJORNHETKI-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H16O5/c1-20(24)8-10-6-7-12-17(15(10)13(21)9-20)19(23)11-4-3-5-14(25-2)16(11)18(12)22/h3-7,24H,8-9H2,1-2H3/t20-/m1/s1.
What are the key properties of (3R)-3-hydroxy-8-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?
(3R)-3-hydroxy-8-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione has a molecular weight of 336.34 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-8-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione is sourced from PubChem (CID 10019885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).