methyl 5-[(3aS,5R,6S,6aS)-6-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate

C27H40F2O5 — CID 18648700

IUPACmethyl 5-[(3aS,5R,6S,6aS)-6-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
SMILESCCCCC(F)(F)C(=O)/C=C/[C@H]1[C@H]2CC(CCCCC(=O)OC)=C[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C27H40F2O5/c1-3-4-14-27(28,29)24(30)13-12-21-22-17-19(9-5-6-10-25(31)32-2)16-20(22)18-23(21)34-26-11-7-8-15-33-26/h12-13,16,20-23,26H,3-11,14-15,17-18H2,1-2H3/b13-12+/t20-,21-,22-,23+,26?/m0/s1
InChIKeyXLXWXZUMAJQWHE-PGQBBXDDSA-N
MW482.61 g/mol
LogP6.16
Rot. Bonds13

About methyl 5-[(3aS,5R,6S,6aS)-6-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate

methyl 5-[(3aS,5R,6S,6aS)-6-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate (PubChem CID 18648700) has the molecular formula C27H40F2O5 and a molecular weight of 482.61 g/mol. Its IUPAC name is methyl 5-[(3aS,5R,6S,6aS)-6-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aS,5R,6S,6aS)-6-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
PubChem CID18648700
Molecular FormulaC27H40F2O5
Molecular Weight482.61 g/mol
Exact Mass482.28
IUPAC Namemethyl 5-[(3aS,5R,6S,6aS)-6-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
SMILESCCCCC(F)(F)C(=O)/C=C/[C@H]1[C@H]2CC(CCCCC(=O)OC)=C[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C27H40F2O5/c1-3-4-14-27(28,29)24(30)13-12-21-22-17-19(9-5-6-10-25(31)32-2)16-20(22)18-23(21)34-26-11-7-8-15-33-26/h12-13,16,20-23,26H,3-11,14-15,17-18H2,1-2H3/b13-12+/t20-,21-,22-,23+,26?/m0/s1
InChIKeyXLXWXZUMAJQWHE-PGQBBXDDSA-N
XLogP6.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 56.16
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 5-[(3aS,5R,6S,6aS)-6-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aS,5R,6S,6aS)-6-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?
The IUPAC name of methyl 5-[(3aS,5R,6S,6aS)-6-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate (CID 18648700) is methyl 5-[(3aS,5R,6S,6aS)-6-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate.
What is the SMILES notation for methyl 5-[(3aS,5R,6S,6aS)-6-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?
The canonical SMILES for methyl 5-[(3aS,5R,6S,6aS)-6-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate is CCCCC(F)(F)C(=O)/C=C/[C@H]1[C@H]2CC(CCCCC(=O)OC)=C[C@H]2C[C@H]1OC1CCCCO1.
What is the InChIKey of methyl 5-[(3aS,5R,6S,6aS)-6-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?
The InChIKey is XLXWXZUMAJQWHE-PGQBBXDDSA-N. The full InChI is InChI=1S/C27H40F2O5/c1-3-4-14-27(28,29)24(30)13-12-21-22-17-19(9-5-6-10-25(31)32-2)16-20(22)18-23(21)34-26-11-7-8-15-33-26/h12-13,16,20-23,26H,3-11,14-15,17-18H2,1-2H3/b13-12+/t20-,21-,22-,23+,26?/m0/s1.
What are the key properties of methyl 5-[(3aS,5R,6S,6aS)-6-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?
methyl 5-[(3aS,5R,6S,6aS)-6-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate has a molecular weight of 482.61 g/mol, XLogP of 6.16, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aS,5R,6S,6aS)-6-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate is sourced from PubChem (CID 18648700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).