2,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2-ethyl-3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2,3,5-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one

C42H66O24 — CID 160635332

IUPAC2,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2-ethyl-3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2,3,5-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one
SMILESCC1=C(OC2OC(CO)C(O)C(O)C2O)C(C)C(C)OC1=O.CC1=C(OC2OC(CO)C(O)C(O)C2O)CC(C)OC1=O.CCC1OC(=O)C(C)=C(OC2OC(CO)C(O)C(O)C2O)C1C
InChIInChI=1S/C15H24O8.C14H22O8.C13H20O8/c1-4-8-6(2)13(7(3)14(20)21-8)23-15-12(19)11(18)10(17)9(5-16)22-15;1-5-7(3)20-13(19)6(2)12(5)22-14-11(18)10(17)9(16)8(4-15)21-14;1-5-3-7(6(2)12(18)19-5)20-13-11(17)10(16)9(15)8(4-14)21-13/h6,8-12,15-19H,4-5H2,1-3H3;5,7-11,14-18H,4H2,1-3H3;5,8-11,13-17H,3-4H2,1-2H3
InChIKeyRILQZQSBOYYEDJ-UHFFFAOYSA-N
MW954.97 g/mol
LogP-3.88
Rot. Bonds10

About 2,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2-ethyl-3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2,3,5-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one

2,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2-ethyl-3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2,3,5-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one (PubChem CID 160635332) has the molecular formula C42H66O24 and a molecular weight of 954.97 g/mol. Its IUPAC name is 2,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2-ethyl-3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2,3,5-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2-ethyl-3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2,3,5-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one
PubChem CID160635332
Molecular FormulaC42H66O24
Molecular Weight954.97 g/mol
Exact Mass954.39
IUPAC Name2,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2-ethyl-3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2,3,5-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one
SMILESCC1=C(OC2OC(CO)C(O)C(O)C2O)C(C)C(C)OC1=O.CC1=C(OC2OC(CO)C(O)C(O)C2O)CC(C)OC1=O.CCC1OC(=O)C(C)=C(OC2OC(CO)C(O)C(O)C2O)C1C
InChIInChI=1S/C15H24O8.C14H22O8.C13H20O8/c1-4-8-6(2)13(7(3)14(20)21-8)23-15-12(19)11(18)10(17)9(5-16)22-15;1-5-7(3)20-13(19)6(2)12(5)22-14-11(18)10(17)9(16)8(4-15)21-14;1-5-3-7(6(2)12(18)19-5)20-13-11(17)10(16)9(15)8(4-14)21-13/h6,8-12,15-19H,4-5H2,1-3H3;5,7-11,14-18H,4H2,1-3H3;5,8-11,13-17H,3-4H2,1-2H3
InChIKeyRILQZQSBOYYEDJ-UHFFFAOYSA-N
XLogP-3.88
TPSA377.04 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.97
LogP ≤ 5-3.88
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 2,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2-ethyl-3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2,3,5-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one with MolForge

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Related Compounds

(2R,3R)-2-ethyl-3,5-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one
CID 162916874
(2S,3R)-2,3,5-trimethyl-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one
CID 58877522
2,3,5-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one
CID 58877528
(2S,3R,4S,5S,6R)-2-[[(3R)-2-ethyl-6-hydroxy-3,5-dimethyl-3,6-dihydro-2H-pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11175011
2-[(2-ethyl-6-hydroxy-3,5-dimethyl-3,6-dihydro-2H-pyran-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11221307
2-(hydroxymethyl)-6-[(6-hydroxy-2,3,5-trimethyl-3,6-dihydro-2H-pyran-4-yl)oxy]oxane-3,4,5-triol
CID 11278640
(2S)-2-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one
CID 3050415
(3R)-5-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one
CID 156581496
(3R)-6-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 132850138
6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-one
CID 14774596
(3S,3aR,4R,6aR,9aR,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 102584214
5-methyl-2-[2-[5-methyl-3-oxo-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyfuran-2-yl]propan-2-yl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyfuran-3-one
CID 162976365

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2-ethyl-3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2,3,5-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one?
The IUPAC name of 2,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2-ethyl-3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2,3,5-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one (CID 160635332) is 2,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2-ethyl-3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2,3,5-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one.
What is the SMILES notation for 2,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2-ethyl-3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2,3,5-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one?
The canonical SMILES for 2,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2-ethyl-3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2,3,5-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one is CC1=C(OC2OC(CO)C(O)C(O)C2O)C(C)C(C)OC1=O.CC1=C(OC2OC(CO)C(O)C(O)C2O)CC(C)OC1=O.CCC1OC(=O)C(C)=C(OC2OC(CO)C(O)C(O)C2O)C1C.
What is the InChIKey of 2,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2-ethyl-3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2,3,5-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one?
The InChIKey is RILQZQSBOYYEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O8.C14H22O8.C13H20O8/c1-4-8-6(2)13(7(3)14(20)21-8)23-15-12(19)11(18)10(17)9(5-16)22-15;1-5-7(3)20-13(19)6(2)12(5)22-14-11(18)10(17)9(16)8(4-15)21-14;1-5-3-7(6(2)12(18)19-5)20-13-11(17)10(16)9(15)8(4-14)21-13/h6,8-12,15-19H,4-5H2,1-3H3;5,7-11,14-18H,4H2,1-3H3;5,8-11,13-17H,3-4H2,1-2H3.
What are the key properties of 2,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2-ethyl-3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2,3,5-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one?
2,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2-ethyl-3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2,3,5-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one has a molecular weight of 954.97 g/mol, XLogP of -3.88, 10 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2-ethyl-3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2,3,5-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one is sourced from PubChem (CID 160635332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).