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

C24H42O6 — CID 90411415

IUPAC[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[C@@]1(O)CO[C@@H]2[C@H](O)CO[C@@H]21
InChIInChI=1S/C24H42O6/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/h9-10,20,22-23,25,27H,2-8,11-19H2,1H3/b10-9-/t20-,22-,23+,24+/m1/s1
InChIKeyYIEDZZIRNWRJIW-QUVXAJQXSA-N
MW426.59 g/mol
LogP4.41
Rot. Bonds16

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

[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (Z)-octadec-9-enoate (PubChem CID 90411415) has the molecular formula C24H42O6 and a molecular weight of 426.59 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] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (Z)-octadec-9-enoate
PubChem CID90411415
Molecular FormulaC24H42O6
Molecular Weight426.59 g/mol
Exact Mass426.30
IUPAC Name[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[C@@]1(O)CO[C@@H]2[C@H](O)CO[C@@H]21
InChIInChI=1S/C24H42O6/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/h9-10,20,22-23,25,27H,2-8,11-19H2,1H3/b10-9-/t20-,22-,23+,24+/m1/s1
InChIKeyYIEDZZIRNWRJIW-QUVXAJQXSA-N
XLogP4.41
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 ≤ 54.41
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] (Z)-octadec-9-enoate?
The IUPAC name of [(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (Z)-octadec-9-enoate (CID 90411415) is [(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (Z)-octadec-9-enoate.
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] (Z)-octadec-9-enoate?
The canonical SMILES for [(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (Z)-octadec-9-enoate is CCCCCCCC/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] (Z)-octadec-9-enoate?
The InChIKey is YIEDZZIRNWRJIW-QUVXAJQXSA-N. The full InChI is InChI=1S/C24H42O6/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/h9-10,20,22-23,25,27H,2-8,11-19H2,1H3/b10-9-/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] (Z)-octadec-9-enoate?
[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (Z)-octadec-9-enoate has a molecular weight of 426.59 g/mol, XLogP of 4.41, 16 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] (Z)-octadec-9-enoate is sourced from PubChem (CID 90411415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).