1-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione

C27H30O14 — CID 44584613

IUPAC1-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione
SMILESCOc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O
InChIInChI=1S/C27H30O14/c1-10-3-12-17(14(30)4-10)21(33)18-13(19(12)31)5-11(37-2)6-15(18)39-25-23(22(34)20(32)16(7-28)40-25)41-26-24(35)27(36,8-29)9-38-26/h3-6,16,20,22-26,28-30,32,34-36H,7-9H2,1-2H3/t16-,20-,22+,23-,24+,25-,26+,27-/m1/s1
InChIKeyIODWPQMAPBGFAM-ZETRQFANSA-N
MW578.52 g/mol
LogP-1.87
Rot. Bonds7

About 1-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione

1-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione (PubChem CID 44584613) has the molecular formula C27H30O14 and a molecular weight of 578.52 g/mol. Its IUPAC name is 1-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione.

Molecular Properties

Compound Name1-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione
PubChem CID44584613
Molecular FormulaC27H30O14
Molecular Weight578.52 g/mol
Exact Mass578.16
IUPAC Name1-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione
SMILESCOc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O
InChIInChI=1S/C27H30O14/c1-10-3-12-17(14(30)4-10)21(33)18-13(19(12)31)5-11(37-2)6-15(18)39-25-23(22(34)20(32)16(7-28)40-25)41-26-24(35)27(36,8-29)9-38-26/h3-6,16,20,22-26,28-30,32,34-36H,7-9H2,1-2H3/t16-,20-,22+,23-,24+,25-,26+,27-/m1/s1
InChIKeyIODWPQMAPBGFAM-ZETRQFANSA-N
XLogP-1.87
TPSA221.90 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.52
LogP ≤ 5-1.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione with MolForge

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Related Compounds

1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 12905421
[5-hydroxy-7-methyl-9,10-dioxo-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl] hydrogen sulfate
CID 162944610
1-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxyphenyl]ethanone
CID 46930233
1,6-dihydroxy-3-methyl-8-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 163057707
3-cyclohexyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 162837455
1,3-dihydroxy-6-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 13084800
7-[(2R,3S,4R,5R,6S)-3-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one
CID 162962308
(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4-diol
CID 10668916
methyl 4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxybenzoate
CID 163012132
3-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one
CID 162863638
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
7-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(4-methoxyphenyl)chromen-4-one
CID 162931585

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione?
The IUPAC name of 1-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione (CID 44584613) is 1-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione.
What is the SMILES notation for 1-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione?
The canonical SMILES for 1-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione is COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O.
What is the InChIKey of 1-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione?
The InChIKey is IODWPQMAPBGFAM-ZETRQFANSA-N. The full InChI is InChI=1S/C27H30O14/c1-10-3-12-17(14(30)4-10)21(33)18-13(19(12)31)5-11(37-2)6-15(18)39-25-23(22(34)20(32)16(7-28)40-25)41-26-24(35)27(36,8-29)9-38-26/h3-6,16,20,22-26,28-30,32,34-36H,7-9H2,1-2H3/t16-,20-,22+,23-,24+,25-,26+,27-/m1/s1.
What are the key properties of 1-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione?
1-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione has a molecular weight of 578.52 g/mol, XLogP of -1.87, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione is sourced from PubChem (CID 44584613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).