(2S,3R,4S,5R,6R)-2-[(8-hydroxy-9,9-dimethyl-10H-acridin-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H25NO7 — CID 57046567

IUPAC(2S,3R,4S,5R,6R)-2-[(8-hydroxy-9,9-dimethyl-10H-acridin-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1(C)c2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc2Nc2cccc(O)c21
InChIInChI=1S/C21H25NO7/c1-21(2)11-8-10(28-20-19(27)18(26)17(25)15(9-23)29-20)6-7-12(11)22-13-4-3-5-14(24)16(13)21/h3-8,15,17-20,22-27H,9H2,1-2H3/t15-,17+,18+,19-,20-/m1/s1
InChIKeyGRYMJKCCJHREAA-DABHTEOTSA-N
MW403.43 g/mol
LogP0.95
Rot. Bonds3

About (2S,3R,4S,5R,6R)-2-[(8-hydroxy-9,9-dimethyl-10H-acridin-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[(8-hydroxy-9,9-dimethyl-10H-acridin-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 57046567) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(8-hydroxy-9,9-dimethyl-10H-acridin-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[(8-hydroxy-9,9-dimethyl-10H-acridin-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID57046567
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Name(2S,3R,4S,5R,6R)-2-[(8-hydroxy-9,9-dimethyl-10H-acridin-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1(C)c2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc2Nc2cccc(O)c21
InChIInChI=1S/C21H25NO7/c1-21(2)11-8-10(28-20-19(27)18(26)17(25)15(9-23)29-20)6-7-12(11)22-13-4-3-5-14(24)16(13)21/h3-8,15,17-20,22-27H,9H2,1-2H3/t15-,17+,18+,19-,20-/m1/s1
InChIKeyGRYMJKCCJHREAA-DABHTEOTSA-N
XLogP0.95
TPSA131.64 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 50.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4S,5R,6R)-2-[(8-hydroxy-9,9-dimethyl-10H-acridin-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

3-[2-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-phenyl-1H-indol-2-one
CID 90089271
(2S,3R,4R,5R,6R)-2-(3-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078468
(2S,3S,4R,5S,6S)-2-(3-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7074542
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 2844791
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 2724405
(2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 7099542
(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
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol
CID 90002408
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-hydroxy-4-pentan-3-ylphenoxy)oxane-3,4,5-triol
CID 23653938
(2S,3R,4R,5S,6R)-2-(4-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078194

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[(8-hydroxy-9,9-dimethyl-10H-acridin-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (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) is (2S,3R,4S,5R,6R)-2-[(8-hydroxy-9,9-dimethyl-10H-acridin-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(8-hydroxy-9,9-dimethyl-10H-acridin-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(8-hydroxy-9,9-dimethyl-10H-acridin-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC1(C)c2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc2Nc2cccc(O)c21.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(8-hydroxy-9,9-dimethyl-10H-acridin-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is GRYMJKCCJHREAA-DABHTEOTSA-N. The full InChI is InChI=1S/C21H25NO7/c1-21(2)11-8-10(28-20-19(27)18(26)17(25)15(9-23)29-20)6-7-12(11)22-13-4-3-5-14(24)16(13)21/h3-8,15,17-20,22-27H,9H2,1-2H3/t15-,17+,18+,19-,20-/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[(8-hydroxy-9,9-dimethyl-10H-acridin-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-[(8-hydroxy-9,9-dimethyl-10H-acridin-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 403.43 g/mol, XLogP of 0.95, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[(8-hydroxy-9,9-dimethyl-10H-acridin-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 57046567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).