2-[[(2S,4R,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1-hydroxyanthracene-9,10-dione

C23H25NO6 — CID 71458122

IUPAC2-[[(2S,4R,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1-hydroxyanthracene-9,10-dione
SMILESC[C@@H]1O[C@H](OCc2ccc3c(c2O)C(=O)c2ccccc2C3=O)C[C@@H](N(C)C)[C@@H]1O
InChIInChI=1S/C23H25NO6/c1-12-20(25)17(24(2)3)10-18(30-12)29-11-13-8-9-16-19(21(13)26)23(28)15-7-5-4-6-14(15)22(16)27/h4-9,12,17-18,20,25-26H,10-11H2,1-3H3/t12-,17+,18-,20+/m0/s1
InChIKeyDTJUKPBRMFXSOX-ZBZXEDRXSA-N
MW411.45 g/mol
LogP2.11
Rot. Bonds4

About 2-[[(2S,4R,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1-hydroxyanthracene-9,10-dione

2-[[(2S,4R,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1-hydroxyanthracene-9,10-dione (PubChem CID 71458122) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-[[(2S,4R,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1-hydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name2-[[(2S,4R,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1-hydroxyanthracene-9,10-dione
PubChem CID71458122
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name2-[[(2S,4R,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1-hydroxyanthracene-9,10-dione
SMILESC[C@@H]1O[C@H](OCc2ccc3c(c2O)C(=O)c2ccccc2C3=O)C[C@@H](N(C)C)[C@@H]1O
InChIInChI=1S/C23H25NO6/c1-12-20(25)17(24(2)3)10-18(30-12)29-11-13-8-9-16-19(21(13)26)23(28)15-7-5-4-6-14(15)22(16)27/h4-9,12,17-18,20,25-26H,10-11H2,1-3H3/t12-,17+,18-,20+/m0/s1
InChIKeyDTJUKPBRMFXSOX-ZBZXEDRXSA-N
XLogP2.11
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[[(2S,4R,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1-hydroxyanthracene-9,10-dione?
The IUPAC name of 2-[[(2S,4R,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1-hydroxyanthracene-9,10-dione (CID 71458122) is 2-[[(2S,4R,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1-hydroxyanthracene-9,10-dione.
What is the SMILES notation for 2-[[(2S,4R,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1-hydroxyanthracene-9,10-dione?
The canonical SMILES for 2-[[(2S,4R,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1-hydroxyanthracene-9,10-dione is C[C@@H]1O[C@H](OCc2ccc3c(c2O)C(=O)c2ccccc2C3=O)C[C@@H](N(C)C)[C@@H]1O.
What is the InChIKey of 2-[[(2S,4R,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1-hydroxyanthracene-9,10-dione?
The InChIKey is DTJUKPBRMFXSOX-ZBZXEDRXSA-N. The full InChI is InChI=1S/C23H25NO6/c1-12-20(25)17(24(2)3)10-18(30-12)29-11-13-8-9-16-19(21(13)26)23(28)15-7-5-4-6-14(15)22(16)27/h4-9,12,17-18,20,25-26H,10-11H2,1-3H3/t12-,17+,18-,20+/m0/s1.
What are the key properties of 2-[[(2S,4R,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1-hydroxyanthracene-9,10-dione?
2-[[(2S,4R,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1-hydroxyanthracene-9,10-dione has a molecular weight of 411.45 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4R,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1-hydroxyanthracene-9,10-dione is sourced from PubChem (CID 71458122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).