[(2R,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C25H40O6 — CID 102065058

IUPAC[(2R,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H40O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)30-20-21-23(27)24(28)25(29)31-21/h6-7,9-10,12-13,15-16,21,23-25,27-29H,2-5,8,11,14,17-20H2,1H3/b7-6-,10-9-,13-12-,16-15-/t21-,23+,24-,25+/m1/s1
InChIKeyOMSPFHPZXWLIKY-VUXYUQNGSA-N
MW436.59 g/mol
LogP4.11
Rot. Bonds16

About [(2R,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

[(2R,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 102065058) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
PubChem CID102065058
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Name[(2R,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H40O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)30-20-21-23(27)24(28)25(29)31-21/h6-7,9-10,12-13,15-16,21,23-25,27-29H,2-5,8,11,14,17-20H2,1H3/b7-6-,10-9-,13-12-,16-15-/t21-,23+,24-,25+/m1/s1
InChIKeyOMSPFHPZXWLIKY-VUXYUQNGSA-N
XLogP4.11
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octadeca-9,12-dienoate
CID 67315235
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (9E,12E)-octadeca-9,12-dienoate
CID 10049011
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octadec-9-enoate
CID 67314196
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexanoate
CID 102094451
[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl tetradecanoate
CID 118561897
[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octanoate
CID 101360009
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dodecanoate
CID 10193765
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[(Z)-hexadec-8-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-hexadec-8-enoate
CID 102447303
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl octadeca-9,12-dienoate
CID 54285262
[(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 67800551
[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate
CID 73415942
[(2R,3S,4S,5R)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl decanoate
CID 67843310

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The IUPAC name of [(2R,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 102065058) is [(2R,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.
What is the SMILES notation for [(2R,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The canonical SMILES for [(2R,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The InChIKey is OMSPFHPZXWLIKY-VUXYUQNGSA-N. The full InChI is InChI=1S/C25H40O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)30-20-21-23(27)24(28)25(29)31-21/h6-7,9-10,12-13,15-16,21,23-25,27-29H,2-5,8,11,14,17-20H2,1H3/b7-6-,10-9-,13-12-,16-15-/t21-,23+,24-,25+/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
[(2R,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 436.59 g/mol, XLogP of 4.11, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 102065058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).