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

C27H32O13 — CID 59601803

IUPAC(10R)-1,8-dihydroxy-10-[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[(2R,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-10H-anthracen-9-one
SMILESCC1O[C@@H](OCc2cc(O)c3c(c2)[C@H]([C@H]2OC(CO)[C@H](O)[C@H](O)C2O)c2cccc(O)c2C3=O)C(O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H32O13/c1-9-19(31)22(34)25(37)27(39-9)38-8-10-5-12-16(26-24(36)23(35)20(32)15(7-28)40-26)11-3-2-4-13(29)17(11)21(33)18(12)14(30)6-10/h2-6,9,15-16,19-20,22-32,34-37H,7-8H2,1H3/t9?,15?,16-,19+,20+,22-,23+,24?,25?,26-,27-/m1/s1
InChIKeyBUPDVJFRVYWYEV-YCTLPPPHSA-N
MW564.54 g/mol
LogP-2.04
Rot. Bonds5

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

(10R)-1,8-dihydroxy-10-[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[(2R,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-10H-anthracen-9-one (PubChem CID 59601803) has the molecular formula C27H32O13 and a molecular weight of 564.54 g/mol. Its IUPAC name is (10R)-1,8-dihydroxy-10-[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[(2R,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-10H-anthracen-9-one.

Molecular Properties

Compound Name(10R)-1,8-dihydroxy-10-[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[(2R,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-10H-anthracen-9-one
PubChem CID59601803
Molecular FormulaC27H32O13
Molecular Weight564.54 g/mol
Exact Mass564.18
IUPAC Name(10R)-1,8-dihydroxy-10-[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[(2R,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-10H-anthracen-9-one
SMILESCC1O[C@@H](OCc2cc(O)c3c(c2)[C@H]([C@H]2OC(CO)[C@H](O)[C@H](O)C2O)c2cccc(O)c2C3=O)C(O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H32O13/c1-9-19(31)22(34)25(37)27(39-9)38-8-10-5-12-16(26-24(36)23(35)20(32)15(7-28)40-26)11-3-2-4-13(29)17(11)21(33)18(12)14(30)6-10/h2-6,9,15-16,19-20,22-32,34-37H,7-8H2,1H3/t9?,15?,16-,19+,20+,22-,23+,24?,25?,26-,27-/m1/s1
InChIKeyBUPDVJFRVYWYEV-YCTLPPPHSA-N
XLogP-2.04
TPSA226.83 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500564.54
LogP ≤ 5-2.04
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

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

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Related Compounds

(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
1-hydroxy-3-(hydroxymethyl)-8-methoxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
CID 162818534
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
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
(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
4-hydroxy-10-oxo-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
CID 11972449
(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
(10R)-1,6-dihydroxy-3-methyl-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one
CID 72941714
(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
(9R)-4-hydroxy-9-[(9S)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
CID 46173830
(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

Frequently Asked Questions

What is the IUPAC name of (10R)-1,8-dihydroxy-10-[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[(2R,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-10H-anthracen-9-one?
The IUPAC name of (10R)-1,8-dihydroxy-10-[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[(2R,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-10H-anthracen-9-one (CID 59601803) is (10R)-1,8-dihydroxy-10-[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[(2R,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-10H-anthracen-9-one.
What is the SMILES notation for (10R)-1,8-dihydroxy-10-[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[(2R,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-10H-anthracen-9-one?
The canonical SMILES for (10R)-1,8-dihydroxy-10-[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[(2R,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-10H-anthracen-9-one is CC1O[C@@H](OCc2cc(O)c3c(c2)[C@H]([C@H]2OC(CO)[C@H](O)[C@H](O)C2O)c2cccc(O)c2C3=O)C(O)[C@H](O)[C@H]1O.
What is the InChIKey of (10R)-1,8-dihydroxy-10-[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[(2R,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-10H-anthracen-9-one?
The InChIKey is BUPDVJFRVYWYEV-YCTLPPPHSA-N. The full InChI is InChI=1S/C27H32O13/c1-9-19(31)22(34)25(37)27(39-9)38-8-10-5-12-16(26-24(36)23(35)20(32)15(7-28)40-26)11-3-2-4-13(29)17(11)21(33)18(12)14(30)6-10/h2-6,9,15-16,19-20,22-32,34-37H,7-8H2,1H3/t9?,15?,16-,19+,20+,22-,23+,24?,25?,26-,27-/m1/s1.
What are the key properties of (10R)-1,8-dihydroxy-10-[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[(2R,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-10H-anthracen-9-one?
(10R)-1,8-dihydroxy-10-[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[(2R,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-10H-anthracen-9-one has a molecular weight of 564.54 g/mol, XLogP of -2.04, 5 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-1,8-dihydroxy-10-[(2R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[(2R,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-10H-anthracen-9-one is sourced from PubChem (CID 59601803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).