[(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C28H48O7 — CID 67800551

IUPAC[(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H]1OC(OCCCC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H48O7/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(29)34-22-23-25(30)26(31)27(32)28(35-23)33-21-6-4-2/h5,7,9-10,12-13,23,25-28,30-32H,3-4,6,8,11,14-22H2,1-2H3/b7-5-,10-9-,13-12-/t23-,25-,26+,27-,28?/m1/s1
InChIKeyHKMYPFUCELMDTP-NRCHUOADSA-N
MW496.69 g/mol
LogP4.74
Rot. Bonds19

About [(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

[(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 67800551) has the molecular formula C28H48O7 and a molecular weight of 496.69 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID67800551
Molecular FormulaC28H48O7
Molecular Weight496.69 g/mol
Exact Mass496.34
IUPAC Name[(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H]1OC(OCCCC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H48O7/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(29)34-22-23-25(30)26(31)27(32)28(35-23)33-21-6-4-2/h5,7,9-10,12-13,23,25-28,30-32H,3-4,6,8,11,14-22H2,1-2H3/b7-5-,10-9-,13-12-/t23-,25-,26+,27-,28?/m1/s1
InChIKeyHKMYPFUCELMDTP-NRCHUOADSA-N
XLogP4.74
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.69
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (9Z,12Z)-octadeca-9,12,15-trienoate
CID 67800482
[(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,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
[1-[(Z)-hexadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate
CID 138238109
[1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
CID 138194433
[1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 138284034
[(2S)-1-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-octadec-11-enoate
CID 134724497
[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate
CID 134770195
[1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
CID 138288909
[(2R)-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate
CID 134741926

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The IUPAC name of [(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 67800551) is [(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.
What is the SMILES notation for [(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The canonical SMILES for [(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H]1OC(OCCCC)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The InChIKey is HKMYPFUCELMDTP-NRCHUOADSA-N. The full InChI is InChI=1S/C28H48O7/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(29)34-22-23-25(30)26(31)27(32)28(35-23)33-21-6-4-2/h5,7,9-10,12-13,23,25-28,30-32H,3-4,6,8,11,14-22H2,1-2H3/b7-5-,10-9-,13-12-/t23-,25-,26+,27-,28?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
[(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 496.69 g/mol, XLogP of 4.74, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 67800551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).