1-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

C20H18O9 — CID 25133288

IUPAC1-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc(O)c21
InChIInChI=1S/C20H18O9/c21-7-12-17(25)18(26)19(27)20(29-12)28-11-6-5-10(22)13-14(11)16(24)9-4-2-1-3-8(9)15(13)23/h1-6,12,17-22,25-27H,7H2/t12-,17+,18+,19-,20-/m1/s1
InChIKeyQOFONQRSLUINFK-OHNCIUIWSA-N
MW402.36 g/mol
LogP-0.65
Rot. Bonds3

About 1-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

1-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione (PubChem CID 25133288) has the molecular formula C20H18O9 and a molecular weight of 402.36 g/mol. Its IUPAC name is 1-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione.

Molecular Properties

Compound Name1-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
PubChem CID25133288
Molecular FormulaC20H18O9
Molecular Weight402.36 g/mol
Exact Mass402.10
IUPAC Name1-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc(O)c21
InChIInChI=1S/C20H18O9/c21-7-12-17(25)18(26)19(27)20(29-12)28-11-6-5-10(22)13-14(11)16(24)9-4-2-1-3-8(9)15(13)23/h1-6,12,17-22,25-27H,7H2/t12-,17+,18+,19-,20-/m1/s1
InChIKeyQOFONQRSLUINFK-OHNCIUIWSA-N
XLogP-0.65
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 5-0.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 3262722
1-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 6713893
potassium 1-hydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 54600548
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
6-(hydroxymethyl)-1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 44595037
(3R)-5-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one
CID 156581496
1-hydroxy-7-(hydroxymethyl)-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 162836595
1-hydroxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 162983361
1,4-dihydroxy-2-methoxy-3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 73157249
3-benzyl-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 163099317
2-(hydroxymethyl)-6-(3-hydroxynaphthalen-2-yl)oxyoxane-3,4,5-triol
CID 19078670
1,8-dihydroxy-3-methyl-2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 59121626

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?
The IUPAC name of 1-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione (CID 25133288) is 1-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione.
What is the SMILES notation for 1-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?
The canonical SMILES for 1-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc(O)c21.
What is the InChIKey of 1-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?
The InChIKey is QOFONQRSLUINFK-OHNCIUIWSA-N. The full InChI is InChI=1S/C20H18O9/c21-7-12-17(25)18(26)19(27)20(29-12)28-11-6-5-10(22)13-14(11)16(24)9-4-2-1-3-8(9)15(13)23/h1-6,12,17-22,25-27H,7H2/t12-,17+,18+,19-,20-/m1/s1.
What are the key properties of 1-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?
1-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione has a molecular weight of 402.36 g/mol, XLogP of -0.65, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione is sourced from PubChem (CID 25133288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).