3-[[(2R,6S)-2,6-dimethylmorpholin-2-yl]methyl]-1,8-dimethoxyanthracene-9,10-dione

C23H25NO5 — CID 175044137

IUPAC3-[[(2R,6S)-2,6-dimethylmorpholin-2-yl]methyl]-1,8-dimethoxyanthracene-9,10-dione
SMILESCOc1cccc2c1C(=O)c1c(OC)cc(C[C@]3(C)CNC[C@H](C)O3)cc1C2=O
InChIInChI=1S/C23H25NO5/c1-13-11-24-12-23(2,29-13)10-14-8-16-20(18(9-14)28-4)22(26)19-15(21(16)25)6-5-7-17(19)27-3/h5-9,13,24H,10-12H2,1-4H3/t13-,23+/m0/s1
InChIKeyDPQAARZKJLRQFX-ZAMGYDSWSA-N
MW395.46 g/mol
LogP2.79
Rot. Bonds4

About 3-[[(2R,6S)-2,6-dimethylmorpholin-2-yl]methyl]-1,8-dimethoxyanthracene-9,10-dione

3-[[(2R,6S)-2,6-dimethylmorpholin-2-yl]methyl]-1,8-dimethoxyanthracene-9,10-dione (PubChem CID 175044137) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-[[(2R,6S)-2,6-dimethylmorpholin-2-yl]methyl]-1,8-dimethoxyanthracene-9,10-dione.

Molecular Properties

Compound Name3-[[(2R,6S)-2,6-dimethylmorpholin-2-yl]methyl]-1,8-dimethoxyanthracene-9,10-dione
PubChem CID175044137
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name3-[[(2R,6S)-2,6-dimethylmorpholin-2-yl]methyl]-1,8-dimethoxyanthracene-9,10-dione
SMILESCOc1cccc2c1C(=O)c1c(OC)cc(C[C@]3(C)CNC[C@H](C)O3)cc1C2=O
InChIInChI=1S/C23H25NO5/c1-13-11-24-12-23(2,29-13)10-14-8-16-20(18(9-14)28-4)22(26)19-15(21(16)25)6-5-7-17(19)27-3/h5-9,13,24H,10-12H2,1-4H3/t13-,23+/m0/s1
InChIKeyDPQAARZKJLRQFX-ZAMGYDSWSA-N
XLogP2.79
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.79
H-Bond Donors ≤ 51
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 3-[[(2R,6S)-2,6-dimethylmorpholin-2-yl]methyl]-1,8-dimethoxyanthracene-9,10-dione?
The IUPAC name of 3-[[(2R,6S)-2,6-dimethylmorpholin-2-yl]methyl]-1,8-dimethoxyanthracene-9,10-dione (CID 175044137) is 3-[[(2R,6S)-2,6-dimethylmorpholin-2-yl]methyl]-1,8-dimethoxyanthracene-9,10-dione.
What is the SMILES notation for 3-[[(2R,6S)-2,6-dimethylmorpholin-2-yl]methyl]-1,8-dimethoxyanthracene-9,10-dione?
The canonical SMILES for 3-[[(2R,6S)-2,6-dimethylmorpholin-2-yl]methyl]-1,8-dimethoxyanthracene-9,10-dione is COc1cccc2c1C(=O)c1c(OC)cc(C[C@]3(C)CNC[C@H](C)O3)cc1C2=O.
What is the InChIKey of 3-[[(2R,6S)-2,6-dimethylmorpholin-2-yl]methyl]-1,8-dimethoxyanthracene-9,10-dione?
The InChIKey is DPQAARZKJLRQFX-ZAMGYDSWSA-N. The full InChI is InChI=1S/C23H25NO5/c1-13-11-24-12-23(2,29-13)10-14-8-16-20(18(9-14)28-4)22(26)19-15(21(16)25)6-5-7-17(19)27-3/h5-9,13,24H,10-12H2,1-4H3/t13-,23+/m0/s1.
What are the key properties of 3-[[(2R,6S)-2,6-dimethylmorpholin-2-yl]methyl]-1,8-dimethoxyanthracene-9,10-dione?
3-[[(2R,6S)-2,6-dimethylmorpholin-2-yl]methyl]-1,8-dimethoxyanthracene-9,10-dione has a molecular weight of 395.46 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,6S)-2,6-dimethylmorpholin-2-yl]methyl]-1,8-dimethoxyanthracene-9,10-dione is sourced from PubChem (CID 175044137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).