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

C24H40O6 — CID 175457767

IUPAC[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@]1(O)CO[C@@H]2[C@H](O)CO[C@@H]21
InChIInChI=1S/C24H40O6/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/h6-7,9-10,20,22-23,25,27H,2-5,8,11-19H2,1H3/b7-6-,10-9-/t20-,22-,23+,24+/m1/s1
InChIKeyIHJBPUVEJTZCLX-JQCXCWSVSA-N
MW424.58 g/mol
LogP4.19
Rot. Bonds15

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

[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 175457767) has the molecular formula C24H40O6 and a molecular weight of 424.58 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)-octadeca-9,12-dienoate.

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)-octadeca-9,12-dienoate
PubChem CID175457767
Molecular FormulaC24H40O6
Molecular Weight424.58 g/mol
Exact Mass424.28
IUPAC Name[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@]1(O)CO[C@@H]2[C@H](O)CO[C@@H]21
InChIInChI=1S/C24H40O6/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/h6-7,9-10,20,22-23,25,27H,2-5,8,11-19H2,1H3/b7-6-,10-9-/t20-,22-,23+,24+/m1/s1
InChIKeyIHJBPUVEJTZCLX-JQCXCWSVSA-N
XLogP4.19
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 54.19
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'}

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

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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)-octadeca-9,12-dienoate?
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)-octadeca-9,12-dienoate (CID 175457767) is [(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (9Z,12Z)-octadeca-9,12-dienoate.
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)-octadeca-9,12-dienoate?
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)-octadeca-9,12-dienoate is CCCCC/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)-octadeca-9,12-dienoate?
The InChIKey is IHJBPUVEJTZCLX-JQCXCWSVSA-N. The full InChI is InChI=1S/C24H40O6/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/h6-7,9-10,20,22-23,25,27H,2-5,8,11-19H2,1H3/b7-6-,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)-octadeca-9,12-dienoate?
[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 424.58 g/mol, XLogP of 4.19, 15 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)-octadeca-9,12-dienoate is sourced from PubChem (CID 175457767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).