(10S)-1,8,10-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one

C21H22O10 — CID 51683809

IUPAC(10S)-1,8,10-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one
SMILESO=C1c2c(O)cccc2[C@@](O)([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c2cc(CO)cc(O)c21
InChIInChI=1S/C21H22O10/c22-6-8-4-10-15(12(25)5-8)17(27)14-9(2-1-3-11(14)24)21(10,30)20-19(29)18(28)16(26)13(7-23)31-20/h1-5,13,16,18-20,22-26,28-30H,6-7H2/t13-,16+,18+,19+,20-,21-/m0/s1
InChIKeyWRQPROLXESIJKE-CNEXIKESSA-N
MW434.40 g/mol
LogP-1.79
Rot. Bonds3

About (10S)-1,8,10-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one

(10S)-1,8,10-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one (PubChem CID 51683809) has the molecular formula C21H22O10 and a molecular weight of 434.40 g/mol. Its IUPAC name is (10S)-1,8,10-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one.

Molecular Properties

Compound Name(10S)-1,8,10-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one
PubChem CID51683809
Molecular FormulaC21H22O10
Molecular Weight434.40 g/mol
Exact Mass434.12
IUPAC Name(10S)-1,8,10-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one
SMILESO=C1c2c(O)cccc2[C@@](O)([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c2cc(CO)cc(O)c21
InChIInChI=1S/C21H22O10/c22-6-8-4-10-15(12(25)5-8)17(27)14-9(2-1-3-11(14)24)21(10,30)20-19(29)18(28)16(26)13(7-23)31-20/h1-5,13,16,18-20,22-26,28-30H,6-7H2/t13-,16+,18+,19+,20-,21-/m0/s1
InChIKeyWRQPROLXESIJKE-CNEXIKESSA-N
XLogP-1.79
TPSA188.14 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.40
LogP ≤ 5-1.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (10S)-1,8,10-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one with MolForge

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Related Compounds

[3,4,5-trihydroxy-6-[4,5,9-trihydroxy-2-(hydroxymethyl)-10-oxoanthracen-9-yl]oxan-2-yl]methyl acetate
CID 85218597
(10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
CID 98051956
(10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
CID 98142357
(9S)-4,9-dihydroxy-10-oxo-9-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid
CID 163015532
anthracene-9,10-dione;(10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
CID 69244258
(10R)-1,5,8-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
CID 163039401
[(2S,3R,4S,5S)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxoanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 162817002
1-hydroxy-3-(hydroxymethyl)-8-methoxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
CID 162818534
1,8-dihydroxy-3-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]anthracene-9,10-dione
CID 101405539
(10R)-8,10-dihydroxy-3-methyl-1,10-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]anthracen-9-one
CID 162888397
(9S)-4,5-dihydroxy-10-oxo-9-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-anthracene-2-carboxylic acid
CID 171115187
(2S)-2-[[1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-ylidene]amino]propanoic acid
CID 135873241

Frequently Asked Questions

What is the IUPAC name of (10S)-1,8,10-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one?
The IUPAC name of (10S)-1,8,10-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one (CID 51683809) is (10S)-1,8,10-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one.
What is the SMILES notation for (10S)-1,8,10-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one?
The canonical SMILES for (10S)-1,8,10-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one is O=C1c2c(O)cccc2[C@@](O)([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c2cc(CO)cc(O)c21.
What is the InChIKey of (10S)-1,8,10-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one?
The InChIKey is WRQPROLXESIJKE-CNEXIKESSA-N. The full InChI is InChI=1S/C21H22O10/c22-6-8-4-10-15(12(25)5-8)17(27)14-9(2-1-3-11(14)24)21(10,30)20-19(29)18(28)16(26)13(7-23)31-20/h1-5,13,16,18-20,22-26,28-30H,6-7H2/t13-,16+,18+,19+,20-,21-/m0/s1.
What are the key properties of (10S)-1,8,10-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one?
(10S)-1,8,10-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one has a molecular weight of 434.40 g/mol, XLogP of -1.79, 3 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-1,8,10-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one is sourced from PubChem (CID 51683809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).