(3R)-3-ethyl-3,6,8-trihydroxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

C20H16O6 — CID 162676818

IUPAC(3R)-3-ethyl-3,6,8-trihydroxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILESCC[C@]1(O)CC(=O)c2c(cc(O)c3c2C(=O)c2cccc(O)c2C3=O)C1
InChIInChI=1S/C20H16O6/c1-2-20(26)7-9-6-12(22)16-17(14(9)13(23)8-20)18(24)10-4-3-5-11(21)15(10)19(16)25/h3-6,21-22,26H,2,7-8H2,1H3/t20-/m1/s1
InChIKeyOCYQHXBOHOPBJF-HXUWFJFHSA-N
MW352.34 g/mol
LogP2.14
Rot. Bonds1

About (3R)-3-ethyl-3,6,8-trihydroxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

(3R)-3-ethyl-3,6,8-trihydroxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione (PubChem CID 162676818) has the molecular formula C20H16O6 and a molecular weight of 352.34 g/mol. Its IUPAC name is (3R)-3-ethyl-3,6,8-trihydroxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione.

Molecular Properties

Compound Name(3R)-3-ethyl-3,6,8-trihydroxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
PubChem CID162676818
Molecular FormulaC20H16O6
Molecular Weight352.34 g/mol
Exact Mass352.09
IUPAC Name(3R)-3-ethyl-3,6,8-trihydroxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILESCC[C@]1(O)CC(=O)c2c(cc(O)c3c2C(=O)c2cccc(O)c2C3=O)C1
InChIInChI=1S/C20H16O6/c1-2-20(26)7-9-6-12(22)16-17(14(9)13(23)8-20)18(24)10-4-3-5-11(21)15(10)19(16)25/h3-6,21-22,26H,2,7-8H2,1H3/t20-/m1/s1
InChIKeyOCYQHXBOHOPBJF-HXUWFJFHSA-N
XLogP2.14
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-ethyl-3,6,8-trihydroxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?
The IUPAC name of (3R)-3-ethyl-3,6,8-trihydroxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione (CID 162676818) is (3R)-3-ethyl-3,6,8-trihydroxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione.
What is the SMILES notation for (3R)-3-ethyl-3,6,8-trihydroxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?
The canonical SMILES for (3R)-3-ethyl-3,6,8-trihydroxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione is CC[C@]1(O)CC(=O)c2c(cc(O)c3c2C(=O)c2cccc(O)c2C3=O)C1.
What is the InChIKey of (3R)-3-ethyl-3,6,8-trihydroxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?
The InChIKey is OCYQHXBOHOPBJF-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H16O6/c1-2-20(26)7-9-6-12(22)16-17(14(9)13(23)8-20)18(24)10-4-3-5-11(21)15(10)19(16)25/h3-6,21-22,26H,2,7-8H2,1H3/t20-/m1/s1.
What are the key properties of (3R)-3-ethyl-3,6,8-trihydroxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?
(3R)-3-ethyl-3,6,8-trihydroxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione has a molecular weight of 352.34 g/mol, XLogP of 2.14, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethyl-3,6,8-trihydroxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione is sourced from PubChem (CID 162676818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).