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

C31H50O4 — CID 70408798

IUPAC2-[[(2R,3S,3aS,6aS)-3-[(Z,3S)-3-(oxan-2-yloxy)oct-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane
SMILESC=CCCCC1=C[C@H]2C[C@@H](OC3CCCCO3)[C@@H](/C=C\[C@H](CCCCC)OC3CCCCO3)[C@H]2C1
InChIInChI=1S/C31H50O4/c1-3-5-7-13-24-21-25-23-29(35-31-16-10-12-20-33-31)27(28(25)22-24)18-17-26(14-8-6-4-2)34-30-15-9-11-19-32-30/h3,17-18,21,25-31H,1,4-16,19-20,22-23H2,2H3/b18-17-/t25-,26-,27-,28-,29+,30?,31?/m0/s1
InChIKeyGEMBTFJBEYGCIZ-VWPOFJGMSA-N
MW486.74 g/mol
LogP7.89
Rot. Bonds14

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

2-[[(2R,3S,3aS,6aS)-3-[(Z,3S)-3-(oxan-2-yloxy)oct-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane (PubChem CID 70408798) has the molecular formula C31H50O4 and a molecular weight of 486.74 g/mol. Its IUPAC name is 2-[[(2R,3S,3aS,6aS)-3-[(Z,3S)-3-(oxan-2-yloxy)oct-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane.

Molecular Properties

Compound Name2-[[(2R,3S,3aS,6aS)-3-[(Z,3S)-3-(oxan-2-yloxy)oct-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane
PubChem CID70408798
Molecular FormulaC31H50O4
Molecular Weight486.74 g/mol
Exact Mass486.37
IUPAC Name2-[[(2R,3S,3aS,6aS)-3-[(Z,3S)-3-(oxan-2-yloxy)oct-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane
SMILESC=CCCCC1=C[C@H]2C[C@@H](OC3CCCCO3)[C@@H](/C=C\[C@H](CCCCC)OC3CCCCO3)[C@H]2C1
InChIInChI=1S/C31H50O4/c1-3-5-7-13-24-21-25-23-29(35-31-16-10-12-20-33-31)27(28(25)22-24)18-17-26(14-8-6-4-2)34-30-15-9-11-19-32-30/h3,17-18,21,25-31H,1,4-16,19-20,22-23H2,2H3/b18-17-/t25-,26-,27-,28-,29+,30?,31?/m0/s1
InChIKeyGEMBTFJBEYGCIZ-VWPOFJGMSA-N
XLogP7.89
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.74
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[[(2R,3S,3aS,6aS)-3-[(Z,3S)-3-(oxan-2-yloxy)oct-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane?
The IUPAC name of 2-[[(2R,3S,3aS,6aS)-3-[(Z,3S)-3-(oxan-2-yloxy)oct-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane (CID 70408798) is 2-[[(2R,3S,3aS,6aS)-3-[(Z,3S)-3-(oxan-2-yloxy)oct-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane.
What is the SMILES notation for 2-[[(2R,3S,3aS,6aS)-3-[(Z,3S)-3-(oxan-2-yloxy)oct-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane?
The canonical SMILES for 2-[[(2R,3S,3aS,6aS)-3-[(Z,3S)-3-(oxan-2-yloxy)oct-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane is C=CCCCC1=C[C@H]2C[C@@H](OC3CCCCO3)[C@@H](/C=C\[C@H](CCCCC)OC3CCCCO3)[C@H]2C1.
What is the InChIKey of 2-[[(2R,3S,3aS,6aS)-3-[(Z,3S)-3-(oxan-2-yloxy)oct-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane?
The InChIKey is GEMBTFJBEYGCIZ-VWPOFJGMSA-N. The full InChI is InChI=1S/C31H50O4/c1-3-5-7-13-24-21-25-23-29(35-31-16-10-12-20-33-31)27(28(25)22-24)18-17-26(14-8-6-4-2)34-30-15-9-11-19-32-30/h3,17-18,21,25-31H,1,4-16,19-20,22-23H2,2H3/b18-17-/t25-,26-,27-,28-,29+,30?,31?/m0/s1.
What are the key properties of 2-[[(2R,3S,3aS,6aS)-3-[(Z,3S)-3-(oxan-2-yloxy)oct-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane?
2-[[(2R,3S,3aS,6aS)-3-[(Z,3S)-3-(oxan-2-yloxy)oct-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane has a molecular weight of 486.74 g/mol, XLogP of 7.89, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S,3aS,6aS)-3-[(Z,3S)-3-(oxan-2-yloxy)oct-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy]oxane is sourced from PubChem (CID 70408798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).