[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (12R)-12-hydroxyoctadec-9-enoate

C24H42O6 — CID 91428176

IUPAC[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)CC=CCCCCCCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C24H42O6/c1-2-3-4-11-14-19(25)15-12-9-7-5-6-8-10-13-16-22(27)30-21-18-29-23-20(26)17-28-24(21)23/h9,12,19-21,23-26H,2-8,10-11,13-18H2,1H3/t19-,20-,21+,23-,24-/m1/s1
InChIKeyNLXFYIHPVYPSQA-XSMZZKNVSA-N
MW426.59 g/mol
LogP4.07
Rot. Bonds16

About [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (12R)-12-hydroxyoctadec-9-enoate

[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (12R)-12-hydroxyoctadec-9-enoate (PubChem CID 91428176) has the molecular formula C24H42O6 and a molecular weight of 426.59 g/mol. Its IUPAC name is [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (12R)-12-hydroxyoctadec-9-enoate
PubChem CID91428176
Molecular FormulaC24H42O6
Molecular Weight426.59 g/mol
Exact Mass426.30
IUPAC Name[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)CC=CCCCCCCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C24H42O6/c1-2-3-4-11-14-19(25)15-12-9-7-5-6-8-10-13-16-22(27)30-21-18-29-23-20(26)17-28-24(21)23/h9,12,19-21,23-26H,2-8,10-11,13-18H2,1H3/t19-,20-,21+,23-,24-/m1/s1
InChIKeyNLXFYIHPVYPSQA-XSMZZKNVSA-N
XLogP4.07
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (12R)-12-hydroxyoctadec-9-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (12R)-12-hydroxyoctadec-9-enoate (CID 91428176) is [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)CC=CCCCCCCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O.
What is the InChIKey of [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is NLXFYIHPVYPSQA-XSMZZKNVSA-N. The full InChI is InChI=1S/C24H42O6/c1-2-3-4-11-14-19(25)15-12-9-7-5-6-8-10-13-16-22(27)30-21-18-29-23-20(26)17-28-24(21)23/h9,12,19-21,23-26H,2-8,10-11,13-18H2,1H3/t19-,20-,21+,23-,24-/m1/s1.
What are the key properties of [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (12R)-12-hydroxyoctadec-9-enoate?
[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 426.59 g/mol, XLogP of 4.07, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 91428176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).