1,4-dihydroxy-2-[[(2S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxymethyl]anthracene-9,10-dione

C22H22O9 — CID 53390995

IUPAC1,4-dihydroxy-2-[[(2S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxymethyl]anthracene-9,10-dione
SMILESCO[C@H]1C[C@@H](OCc2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)O[C@@H](CO)[C@@H]1O
InChIInChI=1S/C22H22O9/c1-29-14-7-16(31-15(8-23)22(14)28)30-9-10-6-13(24)17-18(19(10)25)21(27)12-5-3-2-4-11(12)20(17)26/h2-6,14-16,22-25,28H,7-9H2,1H3/t14-,15-,16-,22+/m0/s1
InChIKeyLMSOIWXNCLBNMU-FENNVDPPSA-N
MW430.41 g/mol
LogP0.87
Rot. Bonds5

About 1,4-dihydroxy-2-[[(2S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxymethyl]anthracene-9,10-dione

1,4-dihydroxy-2-[[(2S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxymethyl]anthracene-9,10-dione (PubChem CID 53390995) has the molecular formula C22H22O9 and a molecular weight of 430.41 g/mol. Its IUPAC name is 1,4-dihydroxy-2-[[(2S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxymethyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1,4-dihydroxy-2-[[(2S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxymethyl]anthracene-9,10-dione
PubChem CID53390995
Molecular FormulaC22H22O9
Molecular Weight430.41 g/mol
Exact Mass430.13
IUPAC Name1,4-dihydroxy-2-[[(2S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxymethyl]anthracene-9,10-dione
SMILESCO[C@H]1C[C@@H](OCc2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)O[C@@H](CO)[C@@H]1O
InChIInChI=1S/C22H22O9/c1-29-14-7-16(31-15(8-23)22(14)28)30-9-10-6-13(24)17-18(19(10)25)21(27)12-5-3-2-4-11(12)20(17)26/h2-6,14-16,22-25,28H,7-9H2,1H3/t14-,15-,16-,22+/m0/s1
InChIKeyLMSOIWXNCLBNMU-FENNVDPPSA-N
XLogP0.87
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4-dihydroxyanthracene-9,10-dione
CID 53390994
[(2S,3R,4R,6R)-4-amino-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-2-methyloxan-3-yl] acetate
CID 53391086
[(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
CID 53390825
[(2S,3S,4R,6R)-6-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
CID 53390824
2-[[(2S,4R,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1-hydroxyanthracene-9,10-dione
CID 71458122
[(2R,3S)-5-methoxy-3-phenylmethoxyoxolan-2-yl]methanol
CID 70448323
1-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 25133288
5,8-dihydroxy-2,3-dimethoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnaphthalene-1,4-dione
CID 135623717
(2R,3S)-2-(hydroxymethyl)-5-[(2-nitrophenyl)methoxy]oxolan-3-ol
CID 15224674
[(3R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] hypoiodite;5-methoxy-2-methyl-4-phenylmethoxybenzoic acid
CID 142600596
5-[(2R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-6-hydroxybenzo[a]anthracene-7,12-dione
CID 72711768
5-[4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-6-hydroxybenzo[a]anthracene-7,12-dione
CID 102502794

Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxy-2-[[(2S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxymethyl]anthracene-9,10-dione?
The IUPAC name of 1,4-dihydroxy-2-[[(2S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxymethyl]anthracene-9,10-dione (CID 53390995) is 1,4-dihydroxy-2-[[(2S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxymethyl]anthracene-9,10-dione.
What is the SMILES notation for 1,4-dihydroxy-2-[[(2S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxymethyl]anthracene-9,10-dione?
The canonical SMILES for 1,4-dihydroxy-2-[[(2S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxymethyl]anthracene-9,10-dione is CO[C@H]1C[C@@H](OCc2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)O[C@@H](CO)[C@@H]1O.
What is the InChIKey of 1,4-dihydroxy-2-[[(2S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxymethyl]anthracene-9,10-dione?
The InChIKey is LMSOIWXNCLBNMU-FENNVDPPSA-N. The full InChI is InChI=1S/C22H22O9/c1-29-14-7-16(31-15(8-23)22(14)28)30-9-10-6-13(24)17-18(19(10)25)21(27)12-5-3-2-4-11(12)20(17)26/h2-6,14-16,22-25,28H,7-9H2,1H3/t14-,15-,16-,22+/m0/s1.
What are the key properties of 1,4-dihydroxy-2-[[(2S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxymethyl]anthracene-9,10-dione?
1,4-dihydroxy-2-[[(2S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxymethyl]anthracene-9,10-dione has a molecular weight of 430.41 g/mol, XLogP of 0.87, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxy-2-[[(2S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxymethyl]anthracene-9,10-dione is sourced from PubChem (CID 53390995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).