[3-methyl-1-[3-methyl-1-[3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5-tetrahydroxypentoxy)pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] 2-hydroxy-3-methylpentanoate

C35H62O15 — CID 146115920

IUPAC[3-methyl-1-[3-methyl-1-[3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5-tetrahydroxypentoxy)pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] 2-hydroxy-3-methylpentanoate
SMILESCCC(C)C(O)C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OCC(O)C(O)C(O)CO)C(C)CC)C(C)CC)C(C)CC)C(C)CC
InChIInChI=1S/C35H62O15/c1-11-18(6)25(39)31(41)47-28(20(8)13-3)33(43)49-30(22(10)15-5)35(45)50-29(21(9)14-4)34(44)48-27(19(7)12-2)32(42)46-17-24(38)26(40)23(37)16-36/h18-30,36-40H,11-17H2,1-10H3
InChIKeyCBQBRADTZCDORL-UHFFFAOYSA-N
MW722.87 g/mol
LogP1.84
Rot. Bonds24

About [3-methyl-1-[3-methyl-1-[3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5-tetrahydroxypentoxy)pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] 2-hydroxy-3-methylpentanoate

[3-methyl-1-[3-methyl-1-[3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5-tetrahydroxypentoxy)pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] 2-hydroxy-3-methylpentanoate (PubChem CID 146115920) has the molecular formula C35H62O15 and a molecular weight of 722.87 g/mol. Its IUPAC name is [3-methyl-1-[3-methyl-1-[3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5-tetrahydroxypentoxy)pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] 2-hydroxy-3-methylpentanoate.

Molecular Properties

Compound Name[3-methyl-1-[3-methyl-1-[3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5-tetrahydroxypentoxy)pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] 2-hydroxy-3-methylpentanoate
PubChem CID146115920
Molecular FormulaC35H62O15
Molecular Weight722.87 g/mol
Exact Mass722.41
IUPAC Name[3-methyl-1-[3-methyl-1-[3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5-tetrahydroxypentoxy)pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] 2-hydroxy-3-methylpentanoate
SMILESCCC(C)C(O)C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OCC(O)C(O)C(O)CO)C(C)CC)C(C)CC)C(C)CC)C(C)CC
InChIInChI=1S/C35H62O15/c1-11-18(6)25(39)31(41)47-28(20(8)13-3)33(43)49-30(22(10)15-5)35(45)50-29(21(9)14-4)34(44)48-27(19(7)12-2)32(42)46-17-24(38)26(40)23(37)16-36/h18-30,36-40H,11-17H2,1-10H3
InChIKeyCBQBRADTZCDORL-UHFFFAOYSA-N
XLogP1.84
TPSA232.65 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.87
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [3-methyl-1-[3-methyl-1-[3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5-tetrahydroxypentoxy)pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] 2-hydroxy-3-methylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S,3S)-3-methyl-1-[(2S,3S)-3-methyl-1-oxo-1-[(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl] (2S,3S)-2-hydroxy-3-methylpentanoate
CID 38356700
[(2S,3S)-3-methyl-1-[(2S,3S)-3-methyl-1-[(2S,3R)-3-methyl-1-oxo-1-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] (2S,3S)-2-hydroxy-3-methylpentanoate
CID 124826410
[(2S,3S)-3-methyl-1-[(2S,3S)-3-methyl-1-oxo-1-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl] (2R,3S)-2-hydroxy-3-methylpentanoate
CID 51693641
[(2S)-3-methyl-1-[(2S,3R)-3-methyl-1-[(2S,3S)-3-methyl-1-oxo-1-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxobutan-2-yl] (2S,3S)-2-hydroxy-3-methylpentanoate
CID 162823331
[(2S,3S)-3-methyl-1-[(2S,3S)-3-methyl-1-[(2S,3R)-3-methyl-1-oxo-1-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] (2S,3S)-2-acetyloxy-3-methylpentanoate
CID 124870815
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-hydroxypropanoate
CID 54017889
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 90401514
propan-2-yl (3R)-2-hydroxy-3-methylpentanoate
CID 174795059
2-(2-hydroxy-3-methylpentanoyl)oxy-3-methylbutanoic acid
CID 57022822
(2R,3R,4R)-3,4,5-trihydroxy-2-[(2S,3R)-2,3,4-trihydroxybutanoyl]oxypentanoic acid
CID 90765048
2,3-bis[(2-ethoxy-3,4,5,6-tetrahydroxyhexanoyl)oxy]propyl 2-ethoxy-3,4,5,6-tetrahydroxyhexanoate
CID 23018394
[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate
CID 54465409

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-[3-methyl-1-[3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5-tetrahydroxypentoxy)pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] 2-hydroxy-3-methylpentanoate?
The IUPAC name of [3-methyl-1-[3-methyl-1-[3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5-tetrahydroxypentoxy)pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] 2-hydroxy-3-methylpentanoate (CID 146115920) is [3-methyl-1-[3-methyl-1-[3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5-tetrahydroxypentoxy)pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] 2-hydroxy-3-methylpentanoate.
What is the SMILES notation for [3-methyl-1-[3-methyl-1-[3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5-tetrahydroxypentoxy)pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] 2-hydroxy-3-methylpentanoate?
The canonical SMILES for [3-methyl-1-[3-methyl-1-[3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5-tetrahydroxypentoxy)pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] 2-hydroxy-3-methylpentanoate is CCC(C)C(O)C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OCC(O)C(O)C(O)CO)C(C)CC)C(C)CC)C(C)CC)C(C)CC.
What is the InChIKey of [3-methyl-1-[3-methyl-1-[3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5-tetrahydroxypentoxy)pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] 2-hydroxy-3-methylpentanoate?
The InChIKey is CBQBRADTZCDORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62O15/c1-11-18(6)25(39)31(41)47-28(20(8)13-3)33(43)49-30(22(10)15-5)35(45)50-29(21(9)14-4)34(44)48-27(19(7)12-2)32(42)46-17-24(38)26(40)23(37)16-36/h18-30,36-40H,11-17H2,1-10H3.
What are the key properties of [3-methyl-1-[3-methyl-1-[3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5-tetrahydroxypentoxy)pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] 2-hydroxy-3-methylpentanoate?
[3-methyl-1-[3-methyl-1-[3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5-tetrahydroxypentoxy)pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] 2-hydroxy-3-methylpentanoate has a molecular weight of 722.87 g/mol, XLogP of 1.84, 24 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-[3-methyl-1-[3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5-tetrahydroxypentoxy)pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] 2-hydroxy-3-methylpentanoate is sourced from PubChem (CID 146115920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).