[(2R,3R,4S,5S)-5-acetyloxy-3-[2-(dimethylamino)acetyl]oxy-2-(4-methyl-2-oxochromen-7-yl)oxythian-4-yl] 2-(dimethylamino)acetate

C25H32N2O9S — CID 87878058

IUPAC[(2R,3R,4S,5S)-5-acetyloxy-3-[2-(dimethylamino)acetyl]oxy-2-(4-methyl-2-oxochromen-7-yl)oxythian-4-yl] 2-(dimethylamino)acetate
SMILESCC(=O)O[C@@H]1CS[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)[C@H](OC(=O)CN(C)C)[C@H]1OC(=O)CN(C)C
InChIInChI=1S/C25H32N2O9S/c1-14-9-20(29)34-18-10-16(7-8-17(14)18)33-25-24(36-22(31)12-27(5)6)23(35-21(30)11-26(3)4)19(13-37-25)32-15(2)28/h7-10,19,23-25H,11-13H2,1-6H3/t19-,23+,24-,25-/m1/s1
InChIKeyMZMPJKNDXLMRAI-HEGQMBHGSA-N
MW536.60 g/mol
LogP1.43
Rot. Bonds9

About [(2R,3R,4S,5S)-5-acetyloxy-3-[2-(dimethylamino)acetyl]oxy-2-(4-methyl-2-oxochromen-7-yl)oxythian-4-yl] 2-(dimethylamino)acetate

[(2R,3R,4S,5S)-5-acetyloxy-3-[2-(dimethylamino)acetyl]oxy-2-(4-methyl-2-oxochromen-7-yl)oxythian-4-yl] 2-(dimethylamino)acetate (PubChem CID 87878058) has the molecular formula C25H32N2O9S and a molecular weight of 536.60 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-5-acetyloxy-3-[2-(dimethylamino)acetyl]oxy-2-(4-methyl-2-oxochromen-7-yl)oxythian-4-yl] 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-5-acetyloxy-3-[2-(dimethylamino)acetyl]oxy-2-(4-methyl-2-oxochromen-7-yl)oxythian-4-yl] 2-(dimethylamino)acetate
PubChem CID87878058
Molecular FormulaC25H32N2O9S
Molecular Weight536.60 g/mol
Exact Mass536.18
IUPAC Name[(2R,3R,4S,5S)-5-acetyloxy-3-[2-(dimethylamino)acetyl]oxy-2-(4-methyl-2-oxochromen-7-yl)oxythian-4-yl] 2-(dimethylamino)acetate
SMILESCC(=O)O[C@@H]1CS[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)[C@H](OC(=O)CN(C)C)[C@H]1OC(=O)CN(C)C
InChIInChI=1S/C25H32N2O9S/c1-14-9-20(29)34-18-10-16(7-8-17(14)18)33-25-24(36-22(31)12-27(5)6)23(35-21(30)11-26(3)4)19(13-37-25)32-15(2)28/h7-10,19,23-25H,11-13H2,1-6H3/t19-,23+,24-,25-/m1/s1
InChIKeyMZMPJKNDXLMRAI-HEGQMBHGSA-N
XLogP1.43
TPSA124.82 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S)-5-acetyloxy-3-[2-(dimethylamino)acetyl]oxy-2-(4-methyl-2-oxochromen-7-yl)oxythian-4-yl] 2-(dimethylamino)acetate with MolForge

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Related Compounds

4-methyl-7-[(3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one
CID 90901023
[(2R,3R,4R,6S)-3,4-diacetyloxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 167510866
[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-methyl-2-oxochromen-6-yl)sulfanylthian-3-yl] acetate
CID 15714379
[(2S,3R,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-4-yl] acetate
CID 170274597
7-(4-hydroxythian-2-yl)oxy-4-methylchromen-2-one
CID 142894149
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] acetate
CID 170274731
[(2S,3R,5R,6S)-5-acetyloxy-3-methyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 170274611
4-methyl-7-[(1R,2S,3R,4R,5R)-2,3,4,5-tetrahydroxycyclohexyl]oxychromen-2-one
CID 95401077
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1H-indol-6-yloxy)thian-3-yl] acetate
CID 68541989
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 169443967
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-6-yloxy)thian-3-yl] acetate
CID 68546683
2-(4-methyl-2-oxochromen-7-yl)oxycyclohexane-1-carbonitrile
CID 43292403

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-5-acetyloxy-3-[2-(dimethylamino)acetyl]oxy-2-(4-methyl-2-oxochromen-7-yl)oxythian-4-yl] 2-(dimethylamino)acetate?
The IUPAC name of [(2R,3R,4S,5S)-5-acetyloxy-3-[2-(dimethylamino)acetyl]oxy-2-(4-methyl-2-oxochromen-7-yl)oxythian-4-yl] 2-(dimethylamino)acetate (CID 87878058) is [(2R,3R,4S,5S)-5-acetyloxy-3-[2-(dimethylamino)acetyl]oxy-2-(4-methyl-2-oxochromen-7-yl)oxythian-4-yl] 2-(dimethylamino)acetate.
What is the SMILES notation for [(2R,3R,4S,5S)-5-acetyloxy-3-[2-(dimethylamino)acetyl]oxy-2-(4-methyl-2-oxochromen-7-yl)oxythian-4-yl] 2-(dimethylamino)acetate?
The canonical SMILES for [(2R,3R,4S,5S)-5-acetyloxy-3-[2-(dimethylamino)acetyl]oxy-2-(4-methyl-2-oxochromen-7-yl)oxythian-4-yl] 2-(dimethylamino)acetate is CC(=O)O[C@@H]1CS[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)[C@H](OC(=O)CN(C)C)[C@H]1OC(=O)CN(C)C.
What is the InChIKey of [(2R,3R,4S,5S)-5-acetyloxy-3-[2-(dimethylamino)acetyl]oxy-2-(4-methyl-2-oxochromen-7-yl)oxythian-4-yl] 2-(dimethylamino)acetate?
The InChIKey is MZMPJKNDXLMRAI-HEGQMBHGSA-N. The full InChI is InChI=1S/C25H32N2O9S/c1-14-9-20(29)34-18-10-16(7-8-17(14)18)33-25-24(36-22(31)12-27(5)6)23(35-21(30)11-26(3)4)19(13-37-25)32-15(2)28/h7-10,19,23-25H,11-13H2,1-6H3/t19-,23+,24-,25-/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-5-acetyloxy-3-[2-(dimethylamino)acetyl]oxy-2-(4-methyl-2-oxochromen-7-yl)oxythian-4-yl] 2-(dimethylamino)acetate?
[(2R,3R,4S,5S)-5-acetyloxy-3-[2-(dimethylamino)acetyl]oxy-2-(4-methyl-2-oxochromen-7-yl)oxythian-4-yl] 2-(dimethylamino)acetate has a molecular weight of 536.60 g/mol, XLogP of 1.43, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-5-acetyloxy-3-[2-(dimethylamino)acetyl]oxy-2-(4-methyl-2-oxochromen-7-yl)oxythian-4-yl] 2-(dimethylamino)acetate is sourced from PubChem (CID 87878058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).