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

C24H42O7 — CID 175195129

IUPAC[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O[C@@]1(O)CO[C@@H]2[C@H](O)CO[C@@H]21
InChIInChI=1S/C24H42O7/c1-2-3-4-11-14-19(25)15-12-9-7-5-6-8-10-13-16-21(27)31-24(28)18-30-22-20(26)17-29-23(22)24/h9,12,19-20,22-23,25-26,28H,2-8,10-11,13-18H2,1H3/b12-9-/t19-,20-,22-,23+,24+/m1/s1
InChIKeyJTCQJPBSUVHADF-MOIWIYLUSA-N
MW442.59 g/mol
LogP3.38
Rot. Bonds16

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

[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 175195129) has the molecular formula C24H42O7 and a molecular weight of 442.59 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,12R)-12-hydroxyoctadec-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,12R)-12-hydroxyoctadec-9-enoate
PubChem CID175195129
Molecular FormulaC24H42O7
Molecular Weight442.59 g/mol
Exact Mass442.29
IUPAC Name[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O[C@@]1(O)CO[C@@H]2[C@H](O)CO[C@@H]21
InChIInChI=1S/C24H42O7/c1-2-3-4-11-14-19(25)15-12-9-7-5-6-8-10-13-16-21(27)31-24(28)18-30-22-20(26)17-29-23(22)24/h9,12,19-20,22-23,25-26,28H,2-8,10-11,13-18H2,1H3/b12-9-/t19-,20-,22-,23+,24+/m1/s1
InChIKeyJTCQJPBSUVHADF-MOIWIYLUSA-N
XLogP3.38
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.38
H-Bond Donors ≤ 53
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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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,12R)-12-hydroxyoctadec-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,12R)-12-hydroxyoctadec-9-enoate (CID 175195129) is [(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (Z,12R)-12-hydroxyoctadec-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,12R)-12-hydroxyoctadec-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,12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)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] (Z,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is JTCQJPBSUVHADF-MOIWIYLUSA-N. The full InChI is InChI=1S/C24H42O7/c1-2-3-4-11-14-19(25)15-12-9-7-5-6-8-10-13-16-21(27)31-24(28)18-30-22-20(26)17-29-23(22)24/h9,12,19-20,22-23,25-26,28H,2-8,10-11,13-18H2,1H3/b12-9-/t19-,20-,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,12R)-12-hydroxyoctadec-9-enoate?
[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 442.59 g/mol, XLogP of 3.38, 16 rotatable bonds, 3 hydrogen bond donors, and 7 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,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 175195129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).