methyl (5E)-5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate

C27H43FO5 — CID 86745710

About methyl (5E)-5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate

methyl (5E)-5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate (PubChem CID 86745710) has the molecular formula C27H43FO5 and a molecular weight of 466.63 g/mol. Its IUPAC name is methyl (5E)-5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate.

Molecular Properties

• Compound Name: methyl (5E)-5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
• PubChem CID: 86745710
• Molecular Formula: C27H43FO5
• Molecular Weight: 466.63 g/mol
• Exact Mass: 466.31
• IUPAC Name: methyl (5E)-5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
• SMILES: CCCCC(F)C(=O)CC[C@@H]1[C@H]2C/C(=C/CCCC(=O)OC)C[C@H]2C[C@H]1OC1CCCCO1
• InChI: InChI=1S/C27H43FO5/c1-3-4-10-23(28)24(29)14-13-21-22-17-19(9-5-6-11-26(30)31-2)16-20(22)18-25(21)33-27-12-7-8-15-32-27/h9,20-23,25,27H,3-8,10-18H2,1-2H3/b19-9+/t20-,21+,22-,23?,25+,27?/m0/s1
• InChIKey: PQYNBDWMQMGXCX-OLYYMPMBSA-N
• XLogP: 6.09
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.63
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (5E)-5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?

The IUPAC name of methyl (5E)-5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate (CID 86745710) is methyl (5E)-5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate.

What is the SMILES notation for methyl (5E)-5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?

The canonical SMILES for methyl (5E)-5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate is CCCCC(F)C(=O)CC[C@@H]1[C@H]2C/C(=C/CCCC(=O)OC)C[C@H]2C[C@H]1OC1CCCCO1.

What is the InChIKey of methyl (5E)-5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?

The InChIKey is PQYNBDWMQMGXCX-OLYYMPMBSA-N. The full InChI is InChI=1S/C27H43FO5/c1-3-4-10-23(28)24(29)14-13-21-22-17-19(9-5-6-11-26(30)31-2)16-20(22)18-25(21)33-27-12-7-8-15-32-27/h9,20-23,25,27H,3-8,10-18H2,1-2H3/b19-9+/t20-,21+,22-,23?,25+,27?/m0/s1.

What are the key properties of methyl (5E)-5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?

methyl (5E)-5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate has a molecular weight of 466.63 g/mol, XLogP of 6.09, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5E)-5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate is sourced from PubChem (CID 86745710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).