[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C24H38O6 — CID 175504931

IUPAC[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@]1(O)CO[C@@H]2[C@H](O)CO[C@@H]21
InChIInChI=1S/C24H38O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)30-24(27)19-29-22-20(25)18-28-23(22)24/h3-4,6-7,9-10,20,22-23,25,27H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-/t20-,22-,23+,24+/m1/s1
InChIKeyFUXFXPLJCYOCDO-ABUYPPPMSA-N
MW422.56 g/mol
LogP3.97
Rot. Bonds14

About [(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 175504931) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is [(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID175504931
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@]1(O)CO[C@@H]2[C@H](O)CO[C@@H]21
InChIInChI=1S/C24H38O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)30-24(27)19-29-22-20(25)18-28-23(22)24/h3-4,6-7,9-10,20,22-23,25,27H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-/t20-,22-,23+,24+/m1/s1
InChIKeyFUXFXPLJCYOCDO-ABUYPPPMSA-N
XLogP3.97
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The IUPAC name of [(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 175504931) is [(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.
What is the SMILES notation for [(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The canonical SMILES for [(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@]1(O)CO[C@@H]2[C@H](O)CO[C@@H]21.
What is the InChIKey of [(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The InChIKey is FUXFXPLJCYOCDO-ABUYPPPMSA-N. The full InChI is InChI=1S/C24H38O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)30-24(27)19-29-22-20(25)18-28-23(22)24/h3-4,6-7,9-10,20,22-23,25,27H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-/t20-,22-,23+,24+/m1/s1.
What are the key properties of [(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 422.56 g/mol, XLogP of 3.97, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 175504931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).