(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(10R)-5,7,10-trihydroxy-9,10-dihydrophenanthren-4-yl]oxy]oxane-3,4,5-triol

C20H22O9 — CID 73212478

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(10R)-5,7,10-trihydroxy-9,10-dihydrophenanthren-4-yl]oxy]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2cccc3c2-c2c(O)cc(O)cc2C[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H22O9/c21-7-14-17(25)18(26)19(27)20(29-14)28-13-3-1-2-10-11(23)5-8-4-9(22)6-12(24)15(8)16(10)13/h1-4,6,11,14,17-27H,5,7H2/t11-,14-,17-,18+,19-,20-/m1/s1
InChIKeyMCMLGCMLBJFWHN-JTADLJFLSA-N
MW406.39 g/mol
LogP-0.47
Rot. Bonds3

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(10R)-5,7,10-trihydroxy-9,10-dihydrophenanthren-4-yl]oxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(10R)-5,7,10-trihydroxy-9,10-dihydrophenanthren-4-yl]oxy]oxane-3,4,5-triol (PubChem CID 73212478) has the molecular formula C20H22O9 and a molecular weight of 406.39 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(10R)-5,7,10-trihydroxy-9,10-dihydrophenanthren-4-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(10R)-5,7,10-trihydroxy-9,10-dihydrophenanthren-4-yl]oxy]oxane-3,4,5-triol
PubChem CID73212478
Molecular FormulaC20H22O9
Molecular Weight406.39 g/mol
Exact Mass406.13
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(10R)-5,7,10-trihydroxy-9,10-dihydrophenanthren-4-yl]oxy]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2cccc3c2-c2c(O)cc(O)cc2C[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H22O9/c21-7-14-17(25)18(26)19(27)20(29-14)28-13-3-1-2-10-11(23)5-8-4-9(22)6-12(24)15(8)16(10)13/h1-4,6,11,14,17-27H,5,7H2/t11-,14-,17-,18+,19-,20-/m1/s1
InChIKeyMCMLGCMLBJFWHN-JTADLJFLSA-N
XLogP-0.47
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.39
LogP ≤ 5-0.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(10R)-5,7,10-trihydroxy-9,10-dihydrophenanthren-4-yl]oxy]oxane-3,4,5-triol with MolForge

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Related Compounds

5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-2-benzofuran-1-one
CID 73352637
(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
3-[[2-acetyl-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-6,8-dihydroxy-3,4-dihydroisochromen-1-one
CID 85110348
(2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10755761
(9S)-9-[(9S)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
CID 162963310
1-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 6713893
3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-naphthalen-1-one
CID 71027937
(9R)-9-[(9S)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid
CID 162818069
(9S)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid
CID 162818068
4-hydroxy-10-oxo-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
CID 162939651
2,6,8-trihydroxy-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4H-naphthalen-1-one
CID 148809113
1-[2,4-dihydroxy-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 124869947

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(10R)-5,7,10-trihydroxy-9,10-dihydrophenanthren-4-yl]oxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(10R)-5,7,10-trihydroxy-9,10-dihydrophenanthren-4-yl]oxy]oxane-3,4,5-triol (CID 73212478) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(10R)-5,7,10-trihydroxy-9,10-dihydrophenanthren-4-yl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(10R)-5,7,10-trihydroxy-9,10-dihydrophenanthren-4-yl]oxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(10R)-5,7,10-trihydroxy-9,10-dihydrophenanthren-4-yl]oxy]oxane-3,4,5-triol is OC[C@H]1O[C@@H](Oc2cccc3c2-c2c(O)cc(O)cc2C[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(10R)-5,7,10-trihydroxy-9,10-dihydrophenanthren-4-yl]oxy]oxane-3,4,5-triol?
The InChIKey is MCMLGCMLBJFWHN-JTADLJFLSA-N. The full InChI is InChI=1S/C20H22O9/c21-7-14-17(25)18(26)19(27)20(29-14)28-13-3-1-2-10-11(23)5-8-4-9(22)6-12(24)15(8)16(10)13/h1-4,6,11,14,17-27H,5,7H2/t11-,14-,17-,18+,19-,20-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(10R)-5,7,10-trihydroxy-9,10-dihydrophenanthren-4-yl]oxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(10R)-5,7,10-trihydroxy-9,10-dihydrophenanthren-4-yl]oxy]oxane-3,4,5-triol has a molecular weight of 406.39 g/mol, XLogP of -0.47, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(10R)-5,7,10-trihydroxy-9,10-dihydrophenanthren-4-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 73212478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).