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

C25H36O16 — CID 162976365

IUPAC5-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
SMILESCC1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C(C(C)(C)C2OC(C)=C(OC3OC(CO)C(O)C(O)C3O)C2=O)O1
InChIInChI=1S/C25H36O16/c1-7-19(40-23-15(32)13(30)11(28)9(5-26)38-23)17(34)21(36-7)25(3,4)22-18(35)20(8(2)37-22)41-24-16(33)14(31)12(29)10(6-27)39-24/h9-16,21-24,26-33H,5-6H2,1-4H3
InChIKeyHKZZJMNAXFMOCE-UHFFFAOYSA-N
MW592.55 g/mol
LogP-3.96
Rot. Bonds8

About 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

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 (PubChem CID 162976365) has the molecular formula C25H36O16 and a molecular weight of 592.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID162976365
Molecular FormulaC25H36O16
Molecular Weight592.55 g/mol
Exact Mass592.20
IUPAC Name5-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
SMILESCC1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C(C(C)(C)C2OC(C)=C(OC3OC(CO)C(O)C(O)C3O)C2=O)O1
InChIInChI=1S/C25H36O16/c1-7-19(40-23-15(32)13(30)11(28)9(5-26)38-23)17(34)21(36-7)25(3,4)22-18(35)20(8(2)37-22)41-24-16(33)14(31)12(29)10(6-27)39-24/h9-16,21-24,26-33H,5-6H2,1-4H3
InChIKeyHKZZJMNAXFMOCE-UHFFFAOYSA-N
XLogP-3.96
TPSA251.36 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500592.55
LogP ≤ 5-3.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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)-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
3-[[(2R,3S,4S,5R,6S)-6-[(5R)-2,5-dimethyl-4-oxofuran-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 162898204
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one
CID 54713602
2-(1,2-dihydroxyethyl)-3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one
CID 70821427
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
2-(2,3-dihydroxy-5-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22266908
1,6-dihydroxy-3-methyl-8-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 163057707

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C(C(C)(C)C2OC(C)=C(OC3OC(CO)C(O)C(O)C3O)C2=O)O1.
What is the InChIKey of 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?
The InChIKey is HKZZJMNAXFMOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O16/c1-7-19(40-23-15(32)13(30)11(28)9(5-26)38-23)17(34)21(36-7)25(3,4)22-18(35)20(8(2)37-22)41-24-16(33)14(31)12(29)10(6-27)39-24/h9-16,21-24,26-33H,5-6H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 592.55 g/mol, XLogP of -3.96, 8 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162976365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).