1-methoxy-2-[(2R,6R)-6-methyl-4-oxooxan-2-yl]anthracene-9,10-dione

C21H18O5 — CID 100971120

IUPAC1-methoxy-2-[(2R,6R)-6-methyl-4-oxooxan-2-yl]anthracene-9,10-dione
SMILESCOc1c([C@H]2CC(=O)C[C@@H](C)O2)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H18O5/c1-11-9-12(22)10-17(26-11)15-7-8-16-18(21(15)25-2)20(24)14-6-4-3-5-13(14)19(16)23/h3-8,11,17H,9-10H2,1-2H3/t11-,17-/m1/s1
InChIKeyPATYPLRZQNMYMJ-PIGZYNQJSA-N
MW350.37 g/mol
LogP3.28
Rot. Bonds2

About 1-methoxy-2-[(2R,6R)-6-methyl-4-oxooxan-2-yl]anthracene-9,10-dione

1-methoxy-2-[(2R,6R)-6-methyl-4-oxooxan-2-yl]anthracene-9,10-dione (PubChem CID 100971120) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is 1-methoxy-2-[(2R,6R)-6-methyl-4-oxooxan-2-yl]anthracene-9,10-dione.

Molecular Properties

Compound Name1-methoxy-2-[(2R,6R)-6-methyl-4-oxooxan-2-yl]anthracene-9,10-dione
PubChem CID100971120
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name1-methoxy-2-[(2R,6R)-6-methyl-4-oxooxan-2-yl]anthracene-9,10-dione
SMILESCOc1c([C@H]2CC(=O)C[C@@H](C)O2)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H18O5/c1-11-9-12(22)10-17(26-11)15-7-8-16-18(21(15)25-2)20(24)14-6-4-3-5-13(14)19(16)23/h3-8,11,17H,9-10H2,1-2H3/t11-,17-/m1/s1
InChIKeyPATYPLRZQNMYMJ-PIGZYNQJSA-N
XLogP3.28
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.28
H-Bond Donors ≤ 50
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 1-methoxy-2-[(2R,6R)-6-methyl-4-oxooxan-2-yl]anthracene-9,10-dione?
The IUPAC name of 1-methoxy-2-[(2R,6R)-6-methyl-4-oxooxan-2-yl]anthracene-9,10-dione (CID 100971120) is 1-methoxy-2-[(2R,6R)-6-methyl-4-oxooxan-2-yl]anthracene-9,10-dione.
What is the SMILES notation for 1-methoxy-2-[(2R,6R)-6-methyl-4-oxooxan-2-yl]anthracene-9,10-dione?
The canonical SMILES for 1-methoxy-2-[(2R,6R)-6-methyl-4-oxooxan-2-yl]anthracene-9,10-dione is COc1c([C@H]2CC(=O)C[C@@H](C)O2)ccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-methoxy-2-[(2R,6R)-6-methyl-4-oxooxan-2-yl]anthracene-9,10-dione?
The InChIKey is PATYPLRZQNMYMJ-PIGZYNQJSA-N. The full InChI is InChI=1S/C21H18O5/c1-11-9-12(22)10-17(26-11)15-7-8-16-18(21(15)25-2)20(24)14-6-4-3-5-13(14)19(16)23/h3-8,11,17H,9-10H2,1-2H3/t11-,17-/m1/s1.
What are the key properties of 1-methoxy-2-[(2R,6R)-6-methyl-4-oxooxan-2-yl]anthracene-9,10-dione?
1-methoxy-2-[(2R,6R)-6-methyl-4-oxooxan-2-yl]anthracene-9,10-dione has a molecular weight of 350.37 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-[(2R,6R)-6-methyl-4-oxooxan-2-yl]anthracene-9,10-dione is sourced from PubChem (CID 100971120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).