[(3S,3aR,6R,6aR)-6-undec-10-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] undec-10-enoate

C28H46O6 — CID 102282086

IUPAC[(3S,3aR,6R,6aR)-6-undec-10-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] undec-10-enoate
SMILESC=CCCCCCCCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCCCCCCCC=C
InChIInChI=1S/C28H46O6/c1-3-5-7-9-11-13-15-17-19-25(29)33-23-21-31-28-24(22-32-27(23)28)34-26(30)20-18-16-14-12-10-8-6-4-2/h3-4,23-24,27-28H,1-2,5-22H2/t23-,24+,27-,28-/m1/s1
InChIKeyZQASHZUWNIYLNX-WKWYISCVSA-N
MW478.67 g/mol
LogP6.22
Rot. Bonds20

About [(3S,3aR,6R,6aR)-6-undec-10-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] undec-10-enoate

[(3S,3aR,6R,6aR)-6-undec-10-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] undec-10-enoate (PubChem CID 102282086) has the molecular formula C28H46O6 and a molecular weight of 478.67 g/mol. Its IUPAC name is [(3S,3aR,6R,6aR)-6-undec-10-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] undec-10-enoate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aR)-6-undec-10-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] undec-10-enoate
PubChem CID102282086
Molecular FormulaC28H46O6
Molecular Weight478.67 g/mol
Exact Mass478.33
IUPAC Name[(3S,3aR,6R,6aR)-6-undec-10-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] undec-10-enoate
SMILESC=CCCCCCCCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCCCCCCCC=C
InChIInChI=1S/C28H46O6/c1-3-5-7-9-11-13-15-17-19-25(29)33-23-21-31-28-24(22-32-27(23)28)34-26(30)20-18-16-14-12-10-8-6-4-2/h3-4,23-24,27-28H,1-2,5-22H2/t23-,24+,27-,28-/m1/s1
InChIKeyZQASHZUWNIYLNX-WKWYISCVSA-N
XLogP6.22
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 56.22
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-undec-10-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] undec-10-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aR)-6-undec-10-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] undec-10-enoate?
The IUPAC name of [(3S,3aR,6R,6aR)-6-undec-10-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] undec-10-enoate (CID 102282086) is [(3S,3aR,6R,6aR)-6-undec-10-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] undec-10-enoate.
What is the SMILES notation for [(3S,3aR,6R,6aR)-6-undec-10-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] undec-10-enoate?
The canonical SMILES for [(3S,3aR,6R,6aR)-6-undec-10-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] undec-10-enoate is C=CCCCCCCCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCCCCCCCC=C.
What is the InChIKey of [(3S,3aR,6R,6aR)-6-undec-10-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] undec-10-enoate?
The InChIKey is ZQASHZUWNIYLNX-WKWYISCVSA-N. The full InChI is InChI=1S/C28H46O6/c1-3-5-7-9-11-13-15-17-19-25(29)33-23-21-31-28-24(22-32-27(23)28)34-26(30)20-18-16-14-12-10-8-6-4-2/h3-4,23-24,27-28H,1-2,5-22H2/t23-,24+,27-,28-/m1/s1.
What are the key properties of [(3S,3aR,6R,6aR)-6-undec-10-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] undec-10-enoate?
[(3S,3aR,6R,6aR)-6-undec-10-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] undec-10-enoate has a molecular weight of 478.67 g/mol, XLogP of 6.22, 20 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-undec-10-enoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] undec-10-enoate is sourced from PubChem (CID 102282086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).