[(2R,3S,4R)-3,4,5,5-tetrahydroxyoxolan-2-yl]methyl icosa-5,8,11,14,17-pentaenoate

C25H38O7 — CID 123474048

IUPAC[(2R,3S,4R)-3,4,5,5-tetrahydroxyoxolan-2-yl]methyl icosa-5,8,11,14,17-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC[C@H]1OC(O)(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)31-20-21-23(27)24(28)25(29,30)32-21/h3-4,6-7,9-10,12-13,15-16,21,23-24,27-30H,2,5,8,11,14,17-20H2,1H3/t21-,23-,24-/m1/s1
InChIKeyRPCRHFCVHLWZRL-GMKZXUHWSA-N
MW450.57 g/mol
LogP3.21
Rot. Bonds15

About [(2R,3S,4R)-3,4,5,5-tetrahydroxyoxolan-2-yl]methyl icosa-5,8,11,14,17-pentaenoate

[(2R,3S,4R)-3,4,5,5-tetrahydroxyoxolan-2-yl]methyl icosa-5,8,11,14,17-pentaenoate (PubChem CID 123474048) has the molecular formula C25H38O7 and a molecular weight of 450.57 g/mol. Its IUPAC name is [(2R,3S,4R)-3,4,5,5-tetrahydroxyoxolan-2-yl]methyl icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Name[(2R,3S,4R)-3,4,5,5-tetrahydroxyoxolan-2-yl]methyl icosa-5,8,11,14,17-pentaenoate
PubChem CID123474048
Molecular FormulaC25H38O7
Molecular Weight450.57 g/mol
Exact Mass450.26
IUPAC Name[(2R,3S,4R)-3,4,5,5-tetrahydroxyoxolan-2-yl]methyl icosa-5,8,11,14,17-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC[C@H]1OC(O)(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)31-20-21-23(27)24(28)25(29,30)32-21/h3-4,6-7,9-10,12-13,15-16,21,23-24,27-30H,2,5,8,11,14,17-20H2,1H3/t21-,23-,24-/m1/s1
InChIKeyRPCRHFCVHLWZRL-GMKZXUHWSA-N
XLogP3.21
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 25007348
ethyl (5Z,8Z,11E,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 169439998
ethyl (5Z,8E,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 172866485
[(2R,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 102065058
[(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)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 67800551
tricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate
CID 154134674
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-8,11,14,17-tetraenoate
CID 123530891
ethyl (6Z,12Z,15Z)-octadeca-6,12,15-trienoate
CID 142071444
methyl (5E,8E)-undeca-5,8-dienoate
CID 102118348
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3,4,5,5-tetrahydroxyoxolan-2-yl]methyl icosa-5,8,11,14,17-pentaenoate?
The IUPAC name of [(2R,3S,4R)-3,4,5,5-tetrahydroxyoxolan-2-yl]methyl icosa-5,8,11,14,17-pentaenoate (CID 123474048) is [(2R,3S,4R)-3,4,5,5-tetrahydroxyoxolan-2-yl]methyl icosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for [(2R,3S,4R)-3,4,5,5-tetrahydroxyoxolan-2-yl]methyl icosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for [(2R,3S,4R)-3,4,5,5-tetrahydroxyoxolan-2-yl]methyl icosa-5,8,11,14,17-pentaenoate is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC[C@H]1OC(O)(O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R)-3,4,5,5-tetrahydroxyoxolan-2-yl]methyl icosa-5,8,11,14,17-pentaenoate?
The InChIKey is RPCRHFCVHLWZRL-GMKZXUHWSA-N. The full InChI is InChI=1S/C25H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)31-20-21-23(27)24(28)25(29,30)32-21/h3-4,6-7,9-10,12-13,15-16,21,23-24,27-30H,2,5,8,11,14,17-20H2,1H3/t21-,23-,24-/m1/s1.
What are the key properties of [(2R,3S,4R)-3,4,5,5-tetrahydroxyoxolan-2-yl]methyl icosa-5,8,11,14,17-pentaenoate?
[(2R,3S,4R)-3,4,5,5-tetrahydroxyoxolan-2-yl]methyl icosa-5,8,11,14,17-pentaenoate has a molecular weight of 450.57 g/mol, XLogP of 3.21, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-3,4,5,5-tetrahydroxyoxolan-2-yl]methyl icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 123474048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).