2-[[(2R,3R,3aS,6aS)-3-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxiran-2-yl)-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane

C28H44O5 — CID 10049920

IUPAC2-[[(2R,3R,3aS,6aS)-3-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxiran-2-yl)-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@H]2CC(C3CO3)=C[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C28H44O5/c1-2-3-4-9-22(32-27-10-5-7-14-29-27)12-13-23-24-17-21(26-19-31-26)16-20(24)18-25(23)33-28-11-6-8-15-30-28/h12-13,16,20,22-28H,2-11,14-15,17-19H2,1H3/b13-12+/t20-,22-,23+,24-,25+,26?,27?,28?/m0/s1
InChIKeyMEUPWCCQWLDJIJ-TYKZUEQWSA-N
MW460.66 g/mol
LogP5.93
Rot. Bonds11

About 2-[[(2R,3R,3aS,6aS)-3-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxiran-2-yl)-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane

2-[[(2R,3R,3aS,6aS)-3-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxiran-2-yl)-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane (PubChem CID 10049920) has the molecular formula C28H44O5 and a molecular weight of 460.66 g/mol. Its IUPAC name is 2-[[(2R,3R,3aS,6aS)-3-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxiran-2-yl)-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane.

Molecular Properties

Compound Name2-[[(2R,3R,3aS,6aS)-3-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxiran-2-yl)-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane
PubChem CID10049920
Molecular FormulaC28H44O5
Molecular Weight460.66 g/mol
Exact Mass460.32
IUPAC Name2-[[(2R,3R,3aS,6aS)-3-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxiran-2-yl)-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@H]2CC(C3CO3)=C[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C28H44O5/c1-2-3-4-9-22(32-27-10-5-7-14-29-27)12-13-23-24-17-21(26-19-31-26)16-20(24)18-25(23)33-28-11-6-8-15-30-28/h12-13,16,20,22-28H,2-11,14-15,17-19H2,1H3/b13-12+/t20-,22-,23+,24-,25+,26?,27?,28?/m0/s1
InChIKeyMEUPWCCQWLDJIJ-TYKZUEQWSA-N
XLogP5.93
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,3aS,6aS)-3-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxiran-2-yl)-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane?
The IUPAC name of 2-[[(2R,3R,3aS,6aS)-3-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxiran-2-yl)-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane (CID 10049920) is 2-[[(2R,3R,3aS,6aS)-3-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxiran-2-yl)-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane.
What is the SMILES notation for 2-[[(2R,3R,3aS,6aS)-3-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxiran-2-yl)-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane?
The canonical SMILES for 2-[[(2R,3R,3aS,6aS)-3-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxiran-2-yl)-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane is CCCCC[C@@H](/C=C/[C@@H]1[C@H]2CC(C3CO3)=C[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of 2-[[(2R,3R,3aS,6aS)-3-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxiran-2-yl)-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane?
The InChIKey is MEUPWCCQWLDJIJ-TYKZUEQWSA-N. The full InChI is InChI=1S/C28H44O5/c1-2-3-4-9-22(32-27-10-5-7-14-29-27)12-13-23-24-17-21(26-19-31-26)16-20(24)18-25(23)33-28-11-6-8-15-30-28/h12-13,16,20,22-28H,2-11,14-15,17-19H2,1H3/b13-12+/t20-,22-,23+,24-,25+,26?,27?,28?/m0/s1.
What are the key properties of 2-[[(2R,3R,3aS,6aS)-3-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxiran-2-yl)-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane?
2-[[(2R,3R,3aS,6aS)-3-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxiran-2-yl)-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane has a molecular weight of 460.66 g/mol, XLogP of 5.93, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R,3aS,6aS)-3-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxiran-2-yl)-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane is sourced from PubChem (CID 10049920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).