[(6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-octadec-9-enoate

C24H42O5 — CID 6438210

IUPAC[(6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)O[C@H]1COC2C(O)COC21
InChIInChI=1S/C24H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)29-21-19-28-23-20(25)18-27-24(21)23/h9-10,20-21,23-25H,2-8,11-19H2,1H3/b10-9+/t20?,21-,23?,24?/m0/s1
InChIKeyJDRAOGVAQOVDEB-JXYJBCOESA-N
MW410.60 g/mol
LogP5.09
Rot. Bonds16

About [(6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-octadec-9-enoate

[(6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-octadec-9-enoate (PubChem CID 6438210) has the molecular formula C24H42O5 and a molecular weight of 410.60 g/mol. Its IUPAC name is [(6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-octadec-9-enoate.

Molecular Properties

Compound Name[(6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-octadec-9-enoate
PubChem CID6438210
Molecular FormulaC24H42O5
Molecular Weight410.60 g/mol
Exact Mass410.30
IUPAC Name[(6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)O[C@H]1COC2C(O)COC21
InChIInChI=1S/C24H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)29-21-19-28-23-20(25)18-27-24(21)23/h9-10,20-21,23-25H,2-8,11-19H2,1H3/b10-9+/t20?,21-,23?,24?/m0/s1
InChIKeyJDRAOGVAQOVDEB-JXYJBCOESA-N
XLogP5.09
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-octadec-9-enoate?
The IUPAC name of [(6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-octadec-9-enoate (CID 6438210) is [(6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-octadec-9-enoate.
What is the SMILES notation for [(6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-octadec-9-enoate?
The canonical SMILES for [(6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H]1COC2C(O)COC21.
What is the InChIKey of [(6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-octadec-9-enoate?
The InChIKey is JDRAOGVAQOVDEB-JXYJBCOESA-N. The full InChI is InChI=1S/C24H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)29-21-19-28-23-20(25)18-27-24(21)23/h9-10,20-21,23-25H,2-8,11-19H2,1H3/b10-9+/t20?,21-,23?,24?/m0/s1.
What are the key properties of [(6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-octadec-9-enoate?
[(6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-octadec-9-enoate has a molecular weight of 410.60 g/mol, XLogP of 5.09, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (E)-octadec-9-enoate is sourced from PubChem (CID 6438210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).