[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-decyldodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-decyldodecanoate

C56H106O13 — CID 46196079

IUPAC[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-decyldodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-decyldodecanoate
SMILESCCCCCCCCCCC(CCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCC)CCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C56H106O13/c1-5-9-13-17-21-25-29-33-37-43(38-34-30-26-22-18-14-10-6-2)53(63)65-41-45-47(57)49(59)51(61)55(67-45)69-56-52(62)50(60)48(58)46(68-56)42-66-54(64)44(39-35-31-27-23-19-15-11-7-3)40-36-32-28-24-20-16-12-8-4/h43-52,55-62H,5-42H2,1-4H3/t45-,46-,47-,48-,49+,50+,51-,52-,55-,56-/m1/s1
InChIKeyRMYIHAUOGWUNHZ-GXDPUQAQSA-N
MW987.45 g/mol
LogP11.06
Rot. Bonds44

About [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-decyldodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-decyldodecanoate

[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-decyldodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-decyldodecanoate (PubChem CID 46196079) has the molecular formula C56H106O13 and a molecular weight of 987.45 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-decyldodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-decyldodecanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-decyldodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-decyldodecanoate
PubChem CID46196079
Molecular FormulaC56H106O13
Molecular Weight987.45 g/mol
Exact Mass986.76
IUPAC Name[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-decyldodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-decyldodecanoate
SMILESCCCCCCCCCCC(CCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCC)CCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C56H106O13/c1-5-9-13-17-21-25-29-33-37-43(38-34-30-26-22-18-14-10-6-2)53(63)65-41-45-47(57)49(59)51(61)55(67-45)69-56-52(62)50(60)48(58)46(68-56)42-66-54(64)44(39-35-31-27-23-19-15-11-7-3)40-36-32-28-24-20-16-12-8-4/h43-52,55-62H,5-42H2,1-4H3/t45-,46-,47-,48-,49+,50+,51-,52-,55-,56-/m1/s1
InChIKeyRMYIHAUOGWUNHZ-GXDPUQAQSA-N
XLogP11.06
TPSA201.67 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds44
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500987.45
LogP ≤ 511.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-decyldodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-decyldodecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-decyldodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-decyldodecanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-decyldodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-decyldodecanoate (CID 46196079) is [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-decyldodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-decyldodecanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-decyldodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-decyldodecanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-decyldodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-decyldodecanoate is CCCCCCCCCCC(CCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCC)CCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-decyldodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-decyldodecanoate?
The InChIKey is RMYIHAUOGWUNHZ-GXDPUQAQSA-N. The full InChI is InChI=1S/C56H106O13/c1-5-9-13-17-21-25-29-33-37-43(38-34-30-26-22-18-14-10-6-2)53(63)65-41-45-47(57)49(59)51(61)55(67-45)69-56-52(62)50(60)48(58)46(68-56)42-66-54(64)44(39-35-31-27-23-19-15-11-7-3)40-36-32-28-24-20-16-12-8-4/h43-52,55-62H,5-42H2,1-4H3/t45-,46-,47-,48-,49+,50+,51-,52-,55-,56-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-decyldodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-decyldodecanoate?
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-decyldodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-decyldodecanoate has a molecular weight of 987.45 g/mol, XLogP of 11.06, 44 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-decyldodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-decyldodecanoate is sourced from PubChem (CID 46196079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).