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

C22H24O10 — CID 71681568

IUPAC(10S)-1,8,10-trihydroxy-3-methoxy-6-methyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one
SMILESCOc1cc(O)c2c(c1)[C@](O)([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cc(C)cc(O)c1C2=O
InChIInChI=1S/C22H24O10/c1-8-3-10-15(12(24)4-8)18(27)16-11(5-9(31-2)6-13(16)25)22(10,30)21-20(29)19(28)17(26)14(7-23)32-21/h3-6,14,17,19-21,23-26,28-30H,7H2,1-2H3/t14-,17-,19+,20-,21-,22+/m1/s1
InChIKeyYRIBLYNKVATTRE-RURWLCLQSA-N
MW448.42 g/mol
LogP-0.96
Rot. Bonds3

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

(10S)-1,8,10-trihydroxy-3-methoxy-6-methyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one (PubChem CID 71681568) has the molecular formula C22H24O10 and a molecular weight of 448.42 g/mol. Its IUPAC name is (10S)-1,8,10-trihydroxy-3-methoxy-6-methyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one.

Molecular Properties

Compound Name(10S)-1,8,10-trihydroxy-3-methoxy-6-methyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one
PubChem CID71681568
Molecular FormulaC22H24O10
Molecular Weight448.42 g/mol
Exact Mass448.14
IUPAC Name(10S)-1,8,10-trihydroxy-3-methoxy-6-methyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one
SMILESCOc1cc(O)c2c(c1)[C@](O)([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cc(C)cc(O)c1C2=O
InChIInChI=1S/C22H24O10/c1-8-3-10-15(12(24)4-8)18(27)16-11(5-9(31-2)6-13(16)25)22(10,30)21-20(29)19(28)17(26)14(7-23)32-21/h3-6,14,17,19-21,23-26,28-30H,7H2,1-2H3/t14-,17-,19+,20-,21-,22+/m1/s1
InChIKeyYRIBLYNKVATTRE-RURWLCLQSA-N
XLogP-0.96
TPSA177.14 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.42
LogP ≤ 5-0.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (10S)-1,8,10-trihydroxy-3-methoxy-6-methyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one?
The IUPAC name of (10S)-1,8,10-trihydroxy-3-methoxy-6-methyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one (CID 71681568) is (10S)-1,8,10-trihydroxy-3-methoxy-6-methyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one.
What is the SMILES notation for (10S)-1,8,10-trihydroxy-3-methoxy-6-methyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one?
The canonical SMILES for (10S)-1,8,10-trihydroxy-3-methoxy-6-methyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one is COc1cc(O)c2c(c1)[C@](O)([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cc(C)cc(O)c1C2=O.
What is the InChIKey of (10S)-1,8,10-trihydroxy-3-methoxy-6-methyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one?
The InChIKey is YRIBLYNKVATTRE-RURWLCLQSA-N. The full InChI is InChI=1S/C22H24O10/c1-8-3-10-15(12(24)4-8)18(27)16-11(5-9(31-2)6-13(16)25)22(10,30)21-20(29)19(28)17(26)14(7-23)32-21/h3-6,14,17,19-21,23-26,28-30H,7H2,1-2H3/t14-,17-,19+,20-,21-,22+/m1/s1.
What are the key properties of (10S)-1,8,10-trihydroxy-3-methoxy-6-methyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one?
(10S)-1,8,10-trihydroxy-3-methoxy-6-methyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one has a molecular weight of 448.42 g/mol, XLogP of -0.96, 3 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-1,8,10-trihydroxy-3-methoxy-6-methyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one is sourced from PubChem (CID 71681568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).