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

C31H54O14 — CID 73240851

IUPAC[5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate
SMILESCCCCCCCCCC(=O)OC1C(OC2(CO)OC(CO)C(O)C2OC(=O)C(C)CC)OC(CO)C(O)C1OC(=O)C(C)C
InChIInChI=1S/C31H54O14/c1-6-8-9-10-11-12-13-14-22(35)41-26-25(42-28(38)18(3)4)23(36)20(15-32)40-30(26)45-31(17-34)27(24(37)21(16-33)44-31)43-29(39)19(5)7-2/h18-21,23-27,30,32-34,36-37H,6-17H2,1-5H3
InChIKeyJBOQGWGVWAGTCW-UHFFFAOYSA-N
MW650.76 g/mol
LogP1.10
Rot. Bonds19

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

[5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate (PubChem CID 73240851) has the molecular formula C31H54O14 and a molecular weight of 650.76 g/mol. Its IUPAC name is [5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate.

Molecular Properties

Compound Name[5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate
PubChem CID73240851
Molecular FormulaC31H54O14
Molecular Weight650.76 g/mol
Exact Mass650.35
IUPAC Name[5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate
SMILESCCCCCCCCCC(=O)OC1C(OC2(CO)OC(CO)C(O)C2OC(=O)C(C)CC)OC(CO)C(O)C1OC(=O)C(C)C
InChIInChI=1S/C31H54O14/c1-6-8-9-10-11-12-13-14-22(35)41-26-25(42-28(38)18(3)4)23(36)20(15-32)40-30(26)45-31(17-34)27(24(37)21(16-33)44-31)43-29(39)19(5)7-2/h18-21,23-27,30,32-34,36-37H,6-17H2,1-5H3
InChIKeyJBOQGWGVWAGTCW-UHFFFAOYSA-N
XLogP1.10
TPSA207.74 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.76
LogP ≤ 51.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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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Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate?
The IUPAC name of [5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate (CID 73240851) is [5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate.
What is the SMILES notation for [5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate?
The canonical SMILES for [5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate is CCCCCCCCCC(=O)OC1C(OC2(CO)OC(CO)C(O)C2OC(=O)C(C)CC)OC(CO)C(O)C1OC(=O)C(C)C.
What is the InChIKey of [5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate?
The InChIKey is JBOQGWGVWAGTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O14/c1-6-8-9-10-11-12-13-14-22(35)41-26-25(42-28(38)18(3)4)23(36)20(15-32)40-30(26)45-31(17-34)27(24(37)21(16-33)44-31)43-29(39)19(5)7-2/h18-21,23-27,30,32-34,36-37H,6-17H2,1-5H3.
What are the key properties of [5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate?
[5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate has a molecular weight of 650.76 g/mol, XLogP of 1.10, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate is sourced from PubChem (CID 73240851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).