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

C21H23NO7 — CID 18631220

IUPAC9,9-dimethyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacridin-2-one
SMILESCC1(C)C2=C(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C=CC2=Nc2ccccc21
InChIInChI=1S/C21H23NO7/c1-21(2)10-5-3-4-6-11(10)22-12-7-8-13(24)19(15(12)21)29-20-18(27)17(26)16(25)14(9-23)28-20/h3-8,14,16-18,20,23,25-27H,9H2,1-2H3/t14-,16-,17+,18-,20?/m1/s1
InChIKeyUURVMCMGSJASIX-ISFMHXGNSA-N
MW401.42 g/mol
LogP0.26
Rot. Bonds3

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

9,9-dimethyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacridin-2-one (PubChem CID 18631220) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is 9,9-dimethyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacridin-2-one.

Molecular Properties

Compound Name9,9-dimethyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacridin-2-one
PubChem CID18631220
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Name9,9-dimethyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacridin-2-one
SMILESCC1(C)C2=C(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C=CC2=Nc2ccccc21
InChIInChI=1S/C21H23NO7/c1-21(2)10-5-3-4-6-11(10)22-12-7-8-13(24)19(15(12)21)29-20-18(27)17(26)16(25)14(9-23)28-20/h3-8,14,16-18,20,23,25-27H,9H2,1-2H3/t14-,16-,17+,18-,20?/m1/s1
InChIKeyUURVMCMGSJASIX-ISFMHXGNSA-N
XLogP0.26
TPSA128.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
(2R,3S,4S)-2-(hydroxymethyl)-5-phenoxyoxolane-3,4-diol
CID 70003357
1-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 93286315
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
CID 21252322
(3S,4S,5S,6R)-2-(2-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 68735810
(2S,3S,4R,5S,6S)-2-(2-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7164150
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 10979933
(2R,3R,4S,5S,6R)-2-diphenylphosphanyloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67777099

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacridin-2-one?
The IUPAC name of 9,9-dimethyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacridin-2-one (CID 18631220) is 9,9-dimethyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacridin-2-one.
What is the SMILES notation for 9,9-dimethyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacridin-2-one?
The canonical SMILES for 9,9-dimethyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacridin-2-one is CC1(C)C2=C(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C=CC2=Nc2ccccc21.
What is the InChIKey of 9,9-dimethyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacridin-2-one?
The InChIKey is UURVMCMGSJASIX-ISFMHXGNSA-N. The full InChI is InChI=1S/C21H23NO7/c1-21(2)10-5-3-4-6-11(10)22-12-7-8-13(24)19(15(12)21)29-20-18(27)17(26)16(25)14(9-23)28-20/h3-8,14,16-18,20,23,25-27H,9H2,1-2H3/t14-,16-,17+,18-,20?/m1/s1.
What are the key properties of 9,9-dimethyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacridin-2-one?
9,9-dimethyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacridin-2-one has a molecular weight of 401.42 g/mol, XLogP of 0.26, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacridin-2-one is sourced from PubChem (CID 18631220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).