[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 18-deuteriooctadeca-9,12-dienoate

C24H42O7 — CID 141382394

IUPAC[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 18-deuteriooctadeca-9,12-dienoate
SMILES[2H]CCCCCC=CCC=CCCCCCCCC(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)31-24-23(29)22(28)21(27)19(18-25)30-24/h6-7,9-10,19,21-25,27-29H,2-5,8,11-18H2,1H3/t19-,21-,22+,23-,24?/m1/s1/i1D
InChIKeyWBDBASNWGFIBSM-HYEQECNQSA-N
MW443.60 g/mol
LogP3.14
Rot. Bonds17

About [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 18-deuteriooctadeca-9,12-dienoate

[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 18-deuteriooctadeca-9,12-dienoate (PubChem CID 141382394) has the molecular formula C24H42O7 and a molecular weight of 443.60 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 18-deuteriooctadeca-9,12-dienoate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 18-deuteriooctadeca-9,12-dienoate
PubChem CID141382394
Molecular FormulaC24H42O7
Molecular Weight443.60 g/mol
Exact Mass443.30
IUPAC Name[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 18-deuteriooctadeca-9,12-dienoate
SMILES[2H]CCCCCC=CCC=CCCCCCCCC(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)31-24-23(29)22(28)21(27)19(18-25)30-24/h6-7,9-10,19,21-25,27-29H,2-5,8,11-18H2,1H3/t19-,21-,22+,23-,24?/m1/s1/i1D
InChIKeyWBDBASNWGFIBSM-HYEQECNQSA-N
XLogP3.14
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 140999708
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate
CID 74000395
[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-octadec-9-enoate
CID 25262459
[(2R)-2-tetradecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate
CID 134731132
[(2S)-1-heptadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate
CID 134767810
[2-hexadeca-7,10-dienoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12-dienoate
CID 25203070
[1-[(Z)-hexadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
CID 138309885
[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 6479124
[1-heptanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate
CID 138126301
[(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate
CID 134737651
[(2R)-1-[(9E,12E)-octadeca-9,12-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (E)-octadec-6-enoate
CID 134728988
[(2R)-2-tetradecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate
CID 134750256

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 18-deuteriooctadeca-9,12-dienoate?
The IUPAC name of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 18-deuteriooctadeca-9,12-dienoate (CID 141382394) is [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 18-deuteriooctadeca-9,12-dienoate.
What is the SMILES notation for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 18-deuteriooctadeca-9,12-dienoate?
The canonical SMILES for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 18-deuteriooctadeca-9,12-dienoate is [2H]CCCCCC=CCC=CCCCCCCCC(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 18-deuteriooctadeca-9,12-dienoate?
The InChIKey is WBDBASNWGFIBSM-HYEQECNQSA-N. The full InChI is InChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)31-24-23(29)22(28)21(27)19(18-25)30-24/h6-7,9-10,19,21-25,27-29H,2-5,8,11-18H2,1H3/t19-,21-,22+,23-,24?/m1/s1/i1D.
What are the key properties of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 18-deuteriooctadeca-9,12-dienoate?
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 18-deuteriooctadeca-9,12-dienoate has a molecular weight of 443.60 g/mol, XLogP of 3.14, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 18-deuteriooctadeca-9,12-dienoate is sourced from PubChem (CID 141382394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).