[2-[2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)-3-(2-methylbutanoyloxy)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate

C33H56O15 — CID 73240850

IUPAC[2-[2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)-3-(2-methylbutanoyloxy)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate
SMILESCCCCCCCCCC(=O)OC1C(OC2(COC(C)=O)OC(CO)C(O)C2OC(=O)C(C)CC)OC(CO)C(O)C1OC(=O)C(C)C
InChIInChI=1S/C33H56O15/c1-7-9-10-11-12-13-14-15-24(37)44-28-27(45-30(40)19(3)4)25(38)22(16-34)43-32(28)48-33(18-42-21(6)36)29(26(39)23(17-35)47-33)46-31(41)20(5)8-2/h19-20,22-23,25-29,32,34-35,38-39H,7-18H2,1-6H3
InChIKeyOMKDEMOUHIHOJQ-UHFFFAOYSA-N
MW692.80 g/mol
LogP1.67
Rot. Bonds20

About [2-[2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)-3-(2-methylbutanoyloxy)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate

[2-[2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)-3-(2-methylbutanoyloxy)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate (PubChem CID 73240850) has the molecular formula C33H56O15 and a molecular weight of 692.80 g/mol. Its IUPAC name is [2-[2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)-3-(2-methylbutanoyloxy)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate.

Molecular Properties

Compound Name[2-[2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)-3-(2-methylbutanoyloxy)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate
PubChem CID73240850
Molecular FormulaC33H56O15
Molecular Weight692.80 g/mol
Exact Mass692.36
IUPAC Name[2-[2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)-3-(2-methylbutanoyloxy)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate
SMILESCCCCCCCCCC(=O)OC1C(OC2(COC(C)=O)OC(CO)C(O)C2OC(=O)C(C)CC)OC(CO)C(O)C1OC(=O)C(C)C
InChIInChI=1S/C33H56O15/c1-7-9-10-11-12-13-14-15-24(37)44-28-27(45-30(40)19(3)4)25(38)22(16-34)43-32(28)48-33(18-42-21(6)36)29(26(39)23(17-35)47-33)46-31(41)20(5)8-2/h19-20,22-23,25-29,32,34-35,38-39H,7-18H2,1-6H3
InChIKeyOMKDEMOUHIHOJQ-UHFFFAOYSA-N
XLogP1.67
TPSA213.81 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.80
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R,6S)-5-hydroxy-2-[(2R,3R,4R,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate
CID 95789857
[(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)-3-(2-methylpropoxy)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate
CID 46872008
[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R,5R)-3-hexanoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] hexanoate
CID 162846132
[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-3-acetyloxy-6-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] hexanoate
CID 163047387
[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-di(hexadecanoyloxy)-5-(hexadecanoyloxymethyl)oxolan-2-yl]methyl hexadecanoate
CID 75124253
[(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] octadecanoate
CID 66787330
[(2S,3S,4R,5R)-3-docosanoyloxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl docosanoate
CID 123900356
[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis[[(2R)-2-methylbutanoyl]oxy]-6-[[(2R)-2-methylbutanoyl]oxymethyl]oxan-4-yl] heptanoate
CID 163102929
[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)oxan-4-yl] octanoate
CID 100972533
[5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropoxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate
CID 56671412
[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] dodecanoate
CID 126961075
[(2R,3R,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-3,4-bis(2-methylpropanoyloxy)oxan-2-yl]methyl decanoate
CID 14729633

Frequently Asked Questions

What is the IUPAC name of [2-[2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)-3-(2-methylbutanoyloxy)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate?
The IUPAC name of [2-[2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)-3-(2-methylbutanoyloxy)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate (CID 73240850) is [2-[2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)-3-(2-methylbutanoyloxy)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate.
What is the SMILES notation for [2-[2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)-3-(2-methylbutanoyloxy)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate?
The canonical SMILES for [2-[2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)-3-(2-methylbutanoyloxy)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate is CCCCCCCCCC(=O)OC1C(OC2(COC(C)=O)OC(CO)C(O)C2OC(=O)C(C)CC)OC(CO)C(O)C1OC(=O)C(C)C.
What is the InChIKey of [2-[2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)-3-(2-methylbutanoyloxy)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate?
The InChIKey is OMKDEMOUHIHOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56O15/c1-7-9-10-11-12-13-14-15-24(37)44-28-27(45-30(40)19(3)4)25(38)22(16-34)43-32(28)48-33(18-42-21(6)36)29(26(39)23(17-35)47-33)46-31(41)20(5)8-2/h19-20,22-23,25-29,32,34-35,38-39H,7-18H2,1-6H3.
What are the key properties of [2-[2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)-3-(2-methylbutanoyloxy)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate?
[2-[2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)-3-(2-methylbutanoyloxy)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate has a molecular weight of 692.80 g/mol, XLogP of 1.67, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)-3-(2-methylbutanoyloxy)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate is sourced from PubChem (CID 73240850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).