[3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl 3-methylbutanoate

C17H24O9 — CID 78200713

IUPAC[3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl 3-methylbutanoate
SMILESCc1occc(=O)c1OC1OC(COC(=O)CC(C)C)C(O)C(O)C1O
InChIInChI=1S/C17H24O9/c1-8(2)6-12(19)24-7-11-13(20)14(21)15(22)17(25-11)26-16-9(3)23-5-4-10(16)18/h4-5,8,11,13-15,17,20-22H,6-7H2,1-3H3
InChIKeyMPFPIAVHXWQKPZ-UHFFFAOYSA-N
MW372.37 g/mol
LogP-0.28
Rot. Bonds6

About [3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl 3-methylbutanoate

[3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl 3-methylbutanoate (PubChem CID 78200713) has the molecular formula C17H24O9 and a molecular weight of 372.37 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl 3-methylbutanoate
PubChem CID78200713
Molecular FormulaC17H24O9
Molecular Weight372.37 g/mol
Exact Mass372.14
IUPAC Name[3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl 3-methylbutanoate
SMILESCc1occc(=O)c1OC1OC(COC(=O)CC(C)C)C(O)C(O)C1O
InChIInChI=1S/C17H24O9/c1-8(2)6-12(19)24-7-11-13(20)14(21)15(22)17(25-11)26-16-9(3)23-5-4-10(16)18/h4-5,8,11,13-15,17,20-22H,6-7H2,1-3H3
InChIKeyMPFPIAVHXWQKPZ-UHFFFAOYSA-N
XLogP-0.28
TPSA135.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl 3-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

3-O-methyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl] 2,4-bis[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]cyclobutane-1,3-dicarboxylate
CID 146116253
[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(3-methyl-4-oxopyran-2-yl)oxyoxan-2-yl]methyl 3-phenylprop-2-enoate
CID 163025493
[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate
CID 100982655
[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate
CID 23304501
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-hydroxy-2-methylpropanoate
CID 101499282
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate
CID 5315513
[(2R,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate
CID 102355620
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
[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 3-methylbutanoate
CID 163084945
[(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate
CID 58422930
4-hydroxy-3-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxymethyl]oxan-2-yl]oxypyran-2-one
CID 162950644
4-[[(2R,4S,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid
CID 58061975

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl 3-methylbutanoate?
The IUPAC name of [3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl 3-methylbutanoate (CID 78200713) is [3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl 3-methylbutanoate.
What is the SMILES notation for [3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl 3-methylbutanoate?
The canonical SMILES for [3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl 3-methylbutanoate is Cc1occc(=O)c1OC1OC(COC(=O)CC(C)C)C(O)C(O)C1O.
What is the InChIKey of [3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl 3-methylbutanoate?
The InChIKey is MPFPIAVHXWQKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O9/c1-8(2)6-12(19)24-7-11-13(20)14(21)15(22)17(25-11)26-16-9(3)23-5-4-10(16)18/h4-5,8,11,13-15,17,20-22H,6-7H2,1-3H3.
What are the key properties of [3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl 3-methylbutanoate?
[3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl 3-methylbutanoate has a molecular weight of 372.37 g/mol, XLogP of -0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 78200713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).