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

C27H41FO5 — CID 139600982

IUPACmethyl 5-[(3aS,5R,6S,6aS)-6-[(E)-4-fluoro-3-oxooct-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
SMILESCCCCC(F)C(=O)/C=C/[C@H]1[C@H]2CC(CCCCC(=O)OC)=C[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=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/h13-14,16,20-23,25,27H,3-12,15,17-18H2,1-2H3/b14-13+/t20-,21-,22-,23?,25+,27?/m0/s1
InChIKeyOJORKOVBENLLSH-ZXHKVERJSA-N
MW464.62 g/mol
LogP5.87
Rot. Bonds13

About methyl 5-[(3aS,5R,6S,6aS)-6-[(E)-4-fluoro-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-fluoro-3-oxooct-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate (PubChem CID 139600982) has the molecular formula C27H41FO5 and a molecular weight of 464.62 g/mol. Its IUPAC name is methyl 5-[(3aS,5R,6S,6aS)-6-[(E)-4-fluoro-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-fluoro-3-oxooct-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
PubChem CID139600982
Molecular FormulaC27H41FO5
Molecular Weight464.62 g/mol
Exact Mass464.29
IUPAC Namemethyl 5-[(3aS,5R,6S,6aS)-6-[(E)-4-fluoro-3-oxooct-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
SMILESCCCCC(F)C(=O)/C=C/[C@H]1[C@H]2CC(CCCCC(=O)OC)=C[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=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/h13-14,16,20-23,25,27H,3-12,15,17-18H2,1-2H3/b14-13+/t20-,21-,22-,23?,25+,27?/m0/s1
InChIKeyOJORKOVBENLLSH-ZXHKVERJSA-N
XLogP5.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.62
LogP ≤ 55.87
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-fluoro-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-fluoro-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-fluoro-3-oxooct-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate (CID 139600982) is methyl 5-[(3aS,5R,6S,6aS)-6-[(E)-4-fluoro-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-fluoro-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-fluoro-3-oxooct-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate is CCCCC(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-fluoro-3-oxooct-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?
The InChIKey is OJORKOVBENLLSH-ZXHKVERJSA-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/h13-14,16,20-23,25,27H,3-12,15,17-18H2,1-2H3/b14-13+/t20-,21-,22-,23?,25+,27?/m0/s1.
What are the key properties of methyl 5-[(3aS,5R,6S,6aS)-6-[(E)-4-fluoro-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-fluoro-3-oxooct-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate has a molecular weight of 464.62 g/mol, XLogP of 5.87, 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-fluoro-3-oxooct-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate is sourced from PubChem (CID 139600982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).