methyl 5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoate;methyl 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoate

C30H54O13 — CID 162021489

IUPACmethyl 5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoate;methyl 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoate
SMILESCOC(=O)CCCCOC1OC(CO)C(O)C(O)C1C.COC(=O)CCCCOC1OC(COC(C)=O)C(C)C(C)C1C
InChIInChI=1S/C17H30O6.C13H24O7/c1-11-12(2)15(10-22-14(4)18)23-17(13(11)3)21-9-7-6-8-16(19)20-5;1-8-11(16)12(17)9(7-14)20-13(8)19-6-4-3-5-10(15)18-2/h11-13,15,17H,6-10H2,1-5H3;8-9,11-14,16-17H,3-7H2,1-2H3
InChIKeyYUUPYOJRJYGSJT-UHFFFAOYSA-N
MW622.75 g/mol
LogP1.96
Rot. Bonds15

About methyl 5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoate;methyl 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoate

methyl 5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoate;methyl 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoate (PubChem CID 162021489) has the molecular formula C30H54O13 and a molecular weight of 622.75 g/mol. Its IUPAC name is methyl 5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoate;methyl 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoate.

Molecular Properties

Compound Namemethyl 5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoate;methyl 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoate
PubChem CID162021489
Molecular FormulaC30H54O13
Molecular Weight622.75 g/mol
Exact Mass622.36
IUPAC Namemethyl 5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoate;methyl 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoate
SMILESCOC(=O)CCCCOC1OC(CO)C(O)C(O)C1C.COC(=O)CCCCOC1OC(COC(C)=O)C(C)C(C)C1C
InChIInChI=1S/C17H30O6.C13H24O7/c1-11-12(2)15(10-22-14(4)18)23-17(13(11)3)21-9-7-6-8-16(19)20-5;1-8-11(16)12(17)9(7-14)20-13(8)19-6-4-3-5-10(15)18-2/h11-13,15,17H,6-10H2,1-5H3;8-9,11-14,16-17H,3-7H2,1-2H3
InChIKeyYUUPYOJRJYGSJT-UHFFFAOYSA-N
XLogP1.96
TPSA176.51 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.75
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoate;methyl 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoate with MolForge

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Related Compounds

methyl 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoate
CID 21020189
(2,3,4,5,6-pentafluorophenyl) 6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoate
CID 174061685
methyl 9-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 70131851
N-butyl-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide
CID 121274349
methyl 9-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate
CID 70132238
methyl 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 77464672
(3S,6R)-6-hexadecoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 161341969
6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-(6-methoxyhexyl)hexanamide;2-methylpropane
CID 158564821
[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 121422592
6-[(2R,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3,4-dimethyloxan-2-yl]oxy-N-(methoxymethyl)hexanamide
CID 167670265
5-[4,5-dihydroxy-6-(2-hydroxyethylcarbamoyloxymethyl)-3-methyloxan-2-yl]oxypentanoic acid
CID 167641492
methyl 9-[(2S,3R,4S,5S,6R)-3-[(2R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 70131310

Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoate;methyl 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoate?
The IUPAC name of methyl 5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoate;methyl 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoate (CID 162021489) is methyl 5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoate;methyl 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoate.
What is the SMILES notation for methyl 5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoate;methyl 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoate?
The canonical SMILES for methyl 5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoate;methyl 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoate is COC(=O)CCCCOC1OC(CO)C(O)C(O)C1C.COC(=O)CCCCOC1OC(COC(C)=O)C(C)C(C)C1C.
What is the InChIKey of methyl 5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoate;methyl 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoate?
The InChIKey is YUUPYOJRJYGSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O6.C13H24O7/c1-11-12(2)15(10-22-14(4)18)23-17(13(11)3)21-9-7-6-8-16(19)20-5;1-8-11(16)12(17)9(7-14)20-13(8)19-6-4-3-5-10(15)18-2/h11-13,15,17H,6-10H2,1-5H3;8-9,11-14,16-17H,3-7H2,1-2H3.
What are the key properties of methyl 5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoate;methyl 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoate?
methyl 5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoate;methyl 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoate has a molecular weight of 622.75 g/mol, XLogP of 1.96, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoate;methyl 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoate is sourced from PubChem (CID 162021489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).