(1R,3R)-3-acetyl-1,3-dihydroxy-2,4-dihydro-1H-tetracene-5,12-dione

C20H16O5 — CID 13264180

IUPAC(1R,3R)-3-acetyl-1,3-dihydroxy-2,4-dihydro-1H-tetracene-5,12-dione
SMILESCC(=O)[C@@]1(O)CC2=C(C(=O)c3cc4ccccc4cc3C2=O)[C@H](O)C1
InChIInChI=1S/C20H16O5/c1-10(21)20(25)8-15-17(16(22)9-20)19(24)14-7-12-5-3-2-4-11(12)6-13(14)18(15)23/h2-7,16,22,25H,8-9H2,1H3/t16-,20-/m1/s1
InChIKeyBNJLYXNZIBIYCX-OXQOHEQNSA-N
MW336.34 g/mol
LogP1.99
Rot. Bonds1

About (1R,3R)-3-acetyl-1,3-dihydroxy-2,4-dihydro-1H-tetracene-5,12-dione

(1R,3R)-3-acetyl-1,3-dihydroxy-2,4-dihydro-1H-tetracene-5,12-dione (PubChem CID 13264180) has the molecular formula C20H16O5 and a molecular weight of 336.34 g/mol. Its IUPAC name is (1R,3R)-3-acetyl-1,3-dihydroxy-2,4-dihydro-1H-tetracene-5,12-dione.

Molecular Properties

Compound Name(1R,3R)-3-acetyl-1,3-dihydroxy-2,4-dihydro-1H-tetracene-5,12-dione
PubChem CID13264180
Molecular FormulaC20H16O5
Molecular Weight336.34 g/mol
Exact Mass336.10
IUPAC Name(1R,3R)-3-acetyl-1,3-dihydroxy-2,4-dihydro-1H-tetracene-5,12-dione
SMILESCC(=O)[C@@]1(O)CC2=C(C(=O)c3cc4ccccc4cc3C2=O)[C@H](O)C1
InChIInChI=1S/C20H16O5/c1-10(21)20(25)8-15-17(16(22)9-20)19(24)14-7-12-5-3-2-4-11(12)6-13(14)18(15)23/h2-7,16,22,25H,8-9H2,1H3/t16-,20-/m1/s1
InChIKeyBNJLYXNZIBIYCX-OXQOHEQNSA-N
XLogP1.99
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
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 (1R,3R)-3-acetyl-1,3-dihydroxy-2,4-dihydro-1H-tetracene-5,12-dione?
The IUPAC name of (1R,3R)-3-acetyl-1,3-dihydroxy-2,4-dihydro-1H-tetracene-5,12-dione (CID 13264180) is (1R,3R)-3-acetyl-1,3-dihydroxy-2,4-dihydro-1H-tetracene-5,12-dione.
What is the SMILES notation for (1R,3R)-3-acetyl-1,3-dihydroxy-2,4-dihydro-1H-tetracene-5,12-dione?
The canonical SMILES for (1R,3R)-3-acetyl-1,3-dihydroxy-2,4-dihydro-1H-tetracene-5,12-dione is CC(=O)[C@@]1(O)CC2=C(C(=O)c3cc4ccccc4cc3C2=O)[C@H](O)C1.
What is the InChIKey of (1R,3R)-3-acetyl-1,3-dihydroxy-2,4-dihydro-1H-tetracene-5,12-dione?
The InChIKey is BNJLYXNZIBIYCX-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H16O5/c1-10(21)20(25)8-15-17(16(22)9-20)19(24)14-7-12-5-3-2-4-11(12)6-13(14)18(15)23/h2-7,16,22,25H,8-9H2,1H3/t16-,20-/m1/s1.
What are the key properties of (1R,3R)-3-acetyl-1,3-dihydroxy-2,4-dihydro-1H-tetracene-5,12-dione?
(1R,3R)-3-acetyl-1,3-dihydroxy-2,4-dihydro-1H-tetracene-5,12-dione has a molecular weight of 336.34 g/mol, XLogP of 1.99, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-3-acetyl-1,3-dihydroxy-2,4-dihydro-1H-tetracene-5,12-dione is sourced from PubChem (CID 13264180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).