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

C21H24O8 — CID 170274611

IUPAC[(2S,3R,5R,6S)-5-acetyloxy-3-methyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)[C@H](OC(C)=O)C[C@H]1C
InChIInChI=1S/C21H24O8/c1-11-8-20(24)28-17-9-15(5-6-16(11)17)27-21-18(26-14(4)23)7-12(2)19(29-21)10-25-13(3)22/h5-6,8-9,12,18-19,21H,7,10H2,1-4H3/t12-,18-,19-,21-/m1/s1
InChIKeyFFSJEIZZJGXRFK-DEYXNNJLSA-N
MW404.42 g/mol
LogP2.73
Rot. Bonds5

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

[(2S,3R,5R,6S)-5-acetyloxy-3-methyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 170274611) has the molecular formula C21H24O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is [(2S,3R,5R,6S)-5-acetyloxy-3-methyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,5R,6S)-5-acetyloxy-3-methyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
PubChem CID170274611
Molecular FormulaC21H24O8
Molecular Weight404.42 g/mol
Exact Mass404.15
IUPAC Name[(2S,3R,5R,6S)-5-acetyloxy-3-methyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)[C@H](OC(C)=O)C[C@H]1C
InChIInChI=1S/C21H24O8/c1-11-8-20(24)28-17-9-15(5-6-16(11)17)27-21-18(26-14(4)23)7-12(2)19(29-21)10-25-13(3)22/h5-6,8-9,12,18-19,21H,7,10H2,1-4H3/t12-,18-,19-,21-/m1/s1
InChIKeyFFSJEIZZJGXRFK-DEYXNNJLSA-N
XLogP2.73
TPSA101.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.73
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

[(2R,3R,4R,6S)-3,4-diacetyloxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 167510866
[(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
[(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,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-4-yl] acetate
CID 170274597
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate
CID 71307139
7-[(2S,3R,4S,6S)-3-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4-methylchromen-2-one
CID 167510910
7-[(2S,3S,4R,6S)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-methylchromen-2-one
CID 167510863
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]oxan-2-yl]methyl acetate
CID 163077181
[(2R,3R,4R)-3,4-diacetyloxy-6-(8-formyl-4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 155409759
[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(2-methyl-4-oxo-3-pyridin-2-ylchromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 98468102
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methyl-4-oxo-3-pyridin-2-ylchromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 124896820
4-methyl-7-[(1R,2S,3R,4R,5R)-2,3,4,5-tetrahydroxycyclohexyl]oxychromen-2-one
CID 95401077

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5R,6S)-5-acetyloxy-3-methyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,5R,6S)-5-acetyloxy-3-methyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate (CID 170274611) is [(2S,3R,5R,6S)-5-acetyloxy-3-methyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,5R,6S)-5-acetyloxy-3-methyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,5R,6S)-5-acetyloxy-3-methyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)[C@H](OC(C)=O)C[C@H]1C.
What is the InChIKey of [(2S,3R,5R,6S)-5-acetyloxy-3-methyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate?
The InChIKey is FFSJEIZZJGXRFK-DEYXNNJLSA-N. The full InChI is InChI=1S/C21H24O8/c1-11-8-20(24)28-17-9-15(5-6-16(11)17)27-21-18(26-14(4)23)7-12(2)19(29-21)10-25-13(3)22/h5-6,8-9,12,18-19,21H,7,10H2,1-4H3/t12-,18-,19-,21-/m1/s1.
What are the key properties of [(2S,3R,5R,6S)-5-acetyloxy-3-methyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate?
[(2S,3R,5R,6S)-5-acetyloxy-3-methyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 404.42 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5R,6S)-5-acetyloxy-3-methyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 170274611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).