[(2S,3R,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-4-yl] acetate

C21H24O8 — CID 170274597

IUPAC[(2S,3R,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@@H](C)[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C21H24O8/c1-10-8-18(24)29-17-9-15(6-7-16(10)17)28-21-20(27-14(5)23)19(26-13(4)22)11(2)12(3)25-21/h6-9,11-12,19-21H,1-5H3/t11-,12+,19-,20+,21+/m1/s1
InChIKeyPOZCWJNCSNKRCD-OJNLCCNLSA-N
MW404.42 g/mol
LogP2.72
Rot. Bonds4

About [(2S,3R,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-4-yl] acetate

[(2S,3R,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-4-yl] acetate (PubChem CID 170274597) has the molecular formula C21H24O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-4-yl] acetate
PubChem CID170274597
Molecular FormulaC21H24O8
Molecular Weight404.42 g/mol
Exact Mass404.15
IUPAC Name[(2S,3R,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@@H](C)[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C21H24O8/c1-10-8-18(24)29-17-9-15(6-7-16(10)17)28-21-20(27-14(5)23)19(26-13(4)22)11(2)12(3)25-21/h6-9,11-12,19-21H,1-5H3/t11-,12+,19-,20+,21+/m1/s1
InChIKeyPOZCWJNCSNKRCD-OJNLCCNLSA-N
XLogP2.72
TPSA101.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] acetate
CID 170274731
[(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
methyl (3S,6S)-3,4,5-triacetyloxy-6-(4-methyl-2-oxochromen-6-yl)oxyoxane-2-carboxylate
CID 131700676
[(2S,3R,5R,6S)-5-acetyloxy-3-methyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 170274611
7-[(2S,3S,4R,6S)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-methylchromen-2-one
CID 167510863
[(2R,3R,4R,6S)-3,4-diacetyloxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 167510866
trisodium;(2R,3S,4S,5R,6S)-4-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxy-3,5-disulfonatooxyoxane-2-carboxylate
CID 71750696
7-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-methylchromen-2-one
CID 95162696
7-[(2S,3R,4S,6S)-3-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4-methylchromen-2-one
CID 167510910
7-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-methylchromen-2-one
CID 71307163
4-methyl-7-[(1R,2S,3R,4R,5R)-2,3,4,5-tetrahydroxycyclohexyl]oxychromen-2-one
CID 95401077
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate
CID 71307139

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-4-yl] acetate (CID 170274597) is [(2S,3R,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-4-yl] acetate is CC(=O)O[C@@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@@H](C)[C@@H](C)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-4-yl] acetate?
The InChIKey is POZCWJNCSNKRCD-OJNLCCNLSA-N. The full InChI is InChI=1S/C21H24O8/c1-10-8-18(24)29-17-9-15(6-7-16(10)17)28-21-20(27-14(5)23)19(26-13(4)22)11(2)12(3)25-21/h6-9,11-12,19-21H,1-5H3/t11-,12+,19-,20+,21+/m1/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-4-yl] acetate?
[(2S,3R,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-4-yl] acetate has a molecular weight of 404.42 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-4-yl] acetate is sourced from PubChem (CID 170274597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).