tetradecanoyl (E)-2-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadec-9-eneperoxoate

C44H80O15 — CID 140568474

IUPACtetradecanoyl (E)-2-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadec-9-eneperoxoate
SMILESCCCCCCCC/C=C/CCCCCCC(C(=O)OOC(=O)CCCCCCCCCCCCC)[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C44H80O15/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-33(42(54)58-57-36(48)29-27-25-23-21-18-14-12-10-8-6-4-2)44(41(53)39(51)37(49)34(30-45)56-44)59-43(32-47)40(52)38(50)35(31-46)55-43/h16-17,33-35,37-41,45-47,49-53H,3-15,18-32H2,1-2H3/b17-16+/t33?,34-,35-,37-,38-,39+,40+,41-,43?,44+/m1/s1
InChIKeyIBPIVVMWALNKQF-FMBORJSKSA-N
MW849.11 g/mol
LogP4.94
Rot. Bonds33

About tetradecanoyl (E)-2-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadec-9-eneperoxoate

tetradecanoyl (E)-2-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadec-9-eneperoxoate (PubChem CID 140568474) has the molecular formula C44H80O15 and a molecular weight of 849.11 g/mol. Its IUPAC name is tetradecanoyl (E)-2-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadec-9-eneperoxoate.

Molecular Properties

Compound Nametetradecanoyl (E)-2-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadec-9-eneperoxoate
PubChem CID140568474
Molecular FormulaC44H80O15
Molecular Weight849.11 g/mol
Exact Mass848.55
IUPAC Nametetradecanoyl (E)-2-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadec-9-eneperoxoate
SMILESCCCCCCCC/C=C/CCCCCCC(C(=O)OOC(=O)CCCCCCCCCCCCC)[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C44H80O15/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-33(42(54)58-57-36(48)29-27-25-23-21-18-14-12-10-8-6-4-2)44(41(53)39(51)37(49)34(30-45)56-44)59-43(32-47)40(52)38(50)35(31-46)55-43/h16-17,33-35,37-41,45-47,49-53H,3-15,18-32H2,1-2H3/b17-16+/t33?,34-,35-,37-,38-,39+,40+,41-,43?,44+/m1/s1
InChIKeyIBPIVVMWALNKQF-FMBORJSKSA-N
XLogP4.94
TPSA242.13 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds33
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.11
LogP ≤ 54.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetradecanoyl (E)-2-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadec-9-eneperoxoate?
The IUPAC name of tetradecanoyl (E)-2-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadec-9-eneperoxoate (CID 140568474) is tetradecanoyl (E)-2-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadec-9-eneperoxoate.
What is the SMILES notation for tetradecanoyl (E)-2-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadec-9-eneperoxoate?
The canonical SMILES for tetradecanoyl (E)-2-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadec-9-eneperoxoate is CCCCCCCC/C=C/CCCCCCC(C(=O)OOC(=O)CCCCCCCCCCCCC)[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of tetradecanoyl (E)-2-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadec-9-eneperoxoate?
The InChIKey is IBPIVVMWALNKQF-FMBORJSKSA-N. The full InChI is InChI=1S/C44H80O15/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-33(42(54)58-57-36(48)29-27-25-23-21-18-14-12-10-8-6-4-2)44(41(53)39(51)37(49)34(30-45)56-44)59-43(32-47)40(52)38(50)35(31-46)55-43/h16-17,33-35,37-41,45-47,49-53H,3-15,18-32H2,1-2H3/b17-16+/t33?,34-,35-,37-,38-,39+,40+,41-,43?,44+/m1/s1.
What are the key properties of tetradecanoyl (E)-2-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadec-9-eneperoxoate?
tetradecanoyl (E)-2-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadec-9-eneperoxoate has a molecular weight of 849.11 g/mol, XLogP of 4.94, 33 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecanoyl (E)-2-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadec-9-eneperoxoate is sourced from PubChem (CID 140568474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).