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

C24H28O8 — CID 146683959

IUPAC1-hydroxy-2,8,10,10-tetramethyl-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-one
SMILESCc1ccc2c(c1O)C(=O)c1c(C)cc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc1C2(C)C
InChIInChI=1S/C24H28O8/c1-10-5-6-13-17(18(10)26)20(28)16-11(2)7-12(8-14(16)24(13,3)4)31-23-22(30)21(29)19(27)15(9-25)32-23/h5-8,15,19,21-23,25-27,29-30H,9H2,1-4H3/t15-,19+,21+,22-,23+/m1/s1
InChIKeyMKUVTEGBXCAVFG-ACYMDBPDSA-N
MW444.48 g/mol
LogP1.06
Rot. Bonds3

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

1-hydroxy-2,8,10,10-tetramethyl-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-one (PubChem CID 146683959) has the molecular formula C24H28O8 and a molecular weight of 444.48 g/mol. Its IUPAC name is 1-hydroxy-2,8,10,10-tetramethyl-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-one.

Molecular Properties

Compound Name1-hydroxy-2,8,10,10-tetramethyl-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-one
PubChem CID146683959
Molecular FormulaC24H28O8
Molecular Weight444.48 g/mol
Exact Mass444.18
IUPAC Name1-hydroxy-2,8,10,10-tetramethyl-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-one
SMILESCc1ccc2c(c1O)C(=O)c1c(C)cc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc1C2(C)C
InChIInChI=1S/C24H28O8/c1-10-5-6-13-17(18(10)26)20(28)16-11(2)7-12(8-14(16)24(13,3)4)31-23-22(30)21(29)19(27)15(9-25)32-23/h5-8,15,19,21-23,25-27,29-30H,9H2,1-4H3/t15-,19+,21+,22-,23+/m1/s1
InChIKeyMKUVTEGBXCAVFG-ACYMDBPDSA-N
XLogP1.06
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 2844791
(2R,3R,4R,5R,6S)-2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 1379856
(2S,3R,4R,5S,6S)-2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7071601
(2S,3R,4S,5S,6R)-2-[4-hydroxy-3-[2-hydroxy-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171933562
1,8-dihydroxy-3-methyl-2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 59121626
4-[2,6-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile
CID 10136445
(3S)-3,9-dihydroxy-8-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-anthracen-1-one
CID 162883903
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484
3-methyl-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 18604813
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(2S,3R,4S,5R,6R)-2-[(8-hydroxy-9,9-dimethyl-10H-acridin-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57046567
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol
CID 90002408

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2,8,10,10-tetramethyl-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-one?
The IUPAC name of 1-hydroxy-2,8,10,10-tetramethyl-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-one (CID 146683959) is 1-hydroxy-2,8,10,10-tetramethyl-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-one.
What is the SMILES notation for 1-hydroxy-2,8,10,10-tetramethyl-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-one?
The canonical SMILES for 1-hydroxy-2,8,10,10-tetramethyl-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-one is Cc1ccc2c(c1O)C(=O)c1c(C)cc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc1C2(C)C.
What is the InChIKey of 1-hydroxy-2,8,10,10-tetramethyl-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-one?
The InChIKey is MKUVTEGBXCAVFG-ACYMDBPDSA-N. The full InChI is InChI=1S/C24H28O8/c1-10-5-6-13-17(18(10)26)20(28)16-11(2)7-12(8-14(16)24(13,3)4)31-23-22(30)21(29)19(27)15(9-25)32-23/h5-8,15,19,21-23,25-27,29-30H,9H2,1-4H3/t15-,19+,21+,22-,23+/m1/s1.
What are the key properties of 1-hydroxy-2,8,10,10-tetramethyl-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-one?
1-hydroxy-2,8,10,10-tetramethyl-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-one has a molecular weight of 444.48 g/mol, XLogP of 1.06, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2,8,10,10-tetramethyl-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-one is sourced from PubChem (CID 146683959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).