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

C42H74O6 — CID 91317528

IUPAC[(3S,3aR,6R,6aR)-6-octadec-9-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C42H74O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(43)47-37-35-45-42-38(36-46-41(37)42)48-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37-38,41-42H,3-16,21-36H2,1-2H3/t37-,38+,41-,42-/m1/s1
InChIKeyNSDNRRCEYUFXNV-FOGKZQIUSA-N
MW675.05 g/mol
LogP11.68
Rot. Bonds32

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

[(3S,3aR,6R,6aR)-6-octadec-9-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] octadec-9-enoate (PubChem CID 91317528) has the molecular formula C42H74O6 and a molecular weight of 675.05 g/mol. Its IUPAC name is [(3S,3aR,6R,6aR)-6-octadec-9-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] octadec-9-enoate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aR)-6-octadec-9-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] octadec-9-enoate
PubChem CID91317528
Molecular FormulaC42H74O6
Molecular Weight675.05 g/mol
Exact Mass674.55
IUPAC Name[(3S,3aR,6R,6aR)-6-octadec-9-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C42H74O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(43)47-37-35-45-42-38(36-46-41(37)42)48-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37-38,41-42H,3-16,21-36H2,1-2H3/t37-,38+,41-,42-/m1/s1
InChIKeyNSDNRRCEYUFXNV-FOGKZQIUSA-N
XLogP11.68
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.05
LogP ≤ 511.68
H-Bond Donors ≤ 50
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 [(3S,3aR,6R,6aR)-6-octadec-9-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] octadec-9-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aR)-6-octadec-9-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] octadec-9-enoate?
The IUPAC name of [(3S,3aR,6R,6aR)-6-octadec-9-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] octadec-9-enoate (CID 91317528) is [(3S,3aR,6R,6aR)-6-octadec-9-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] octadec-9-enoate.
What is the SMILES notation for [(3S,3aR,6R,6aR)-6-octadec-9-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] octadec-9-enoate?
The canonical SMILES for [(3S,3aR,6R,6aR)-6-octadec-9-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of [(3S,3aR,6R,6aR)-6-octadec-9-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] octadec-9-enoate?
The InChIKey is NSDNRRCEYUFXNV-FOGKZQIUSA-N. The full InChI is InChI=1S/C42H74O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(43)47-37-35-45-42-38(36-46-41(37)42)48-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37-38,41-42H,3-16,21-36H2,1-2H3/t37-,38+,41-,42-/m1/s1.
What are the key properties of [(3S,3aR,6R,6aR)-6-octadec-9-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] octadec-9-enoate?
[(3S,3aR,6R,6aR)-6-octadec-9-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] octadec-9-enoate has a molecular weight of 675.05 g/mol, XLogP of 11.68, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aR)-6-octadec-9-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] octadec-9-enoate is sourced from PubChem (CID 91317528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).