methyl (5E)-5-[(3aS,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-[[(2R)-2H-pyran-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate

C27H41FO5 — CID 70275644

About methyl (5E)-5-[(3aS,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-[[(2R)-2H-pyran-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate

methyl (5E)-5-[(3aS,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-[[(2R)-2H-pyran-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate (PubChem CID 70275644) has the molecular formula C27H41FO5 and a molecular weight of 464.62 g/mol. Its IUPAC name is methyl (5E)-5-[(3aS,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-[[(2R)-2H-pyran-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate.

Molecular Properties

• Compound Name: methyl (5E)-5-[(3aS,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-[[(2R)-2H-pyran-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
• PubChem CID: 70275644
• Molecular Formula: C27H41FO5
• Molecular Weight: 464.62 g/mol
• Exact Mass: 464.29
• IUPAC Name: methyl (5E)-5-[(3aS,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-[[(2R)-2H-pyran-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
• SMILES: CCCCC(F)C(O)CCC1[C@H]2C/C(=C/CCCC(=O)OC)C[C@H]2C[C@H]1O[C@@H]1C=CC=CO1
• InChI: InChI=1S/C27H41FO5/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/h7-9,12,15,20-25,27,29H,3-6,10-11,13-14,16-18H2,1-2H3/b19-9+/t20-,21?,22-,23?,24?,25+,27+/m0/s1
• InChIKey: HSCMZZPEMTVLJY-OMLKDBHRSA-N
• XLogP: 5.78
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.62
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
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,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-[[(2R)-2H-pyran-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?

The IUPAC name of methyl (5E)-5-[(3aS,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-[[(2R)-2H-pyran-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate (CID 70275644) is methyl (5E)-5-[(3aS,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-[[(2R)-2H-pyran-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate.

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

The canonical SMILES for methyl (5E)-5-[(3aS,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-[[(2R)-2H-pyran-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate is CCCCC(F)C(O)CCC1[C@H]2C/C(=C/CCCC(=O)OC)C[C@H]2C[C@H]1O[C@@H]1C=CC=CO1.

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

The InChIKey is HSCMZZPEMTVLJY-OMLKDBHRSA-N. The full InChI is InChI=1S/C27H41FO5/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/h7-9,12,15,20-25,27,29H,3-6,10-11,13-14,16-18H2,1-2H3/b19-9+/t20-,21?,22-,23?,24?,25+,27+/m0/s1.

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

methyl (5E)-5-[(3aS,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-[[(2R)-2H-pyran-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate has a molecular weight of 464.62 g/mol, XLogP of 5.78, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5E)-5-[(3aS,5R,6aS)-4-(4-fluoro-3-hydroxyoctyl)-5-[[(2R)-2H-pyran-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate is sourced from PubChem (CID 70275644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).