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

C27H43FO5 — CID 86745714

IUPACmethyl (5E)-5-[(3aS,4S,5R,6aS)-4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
SMILESCCCCC(F)C(O)/C=C/[C@H]1[C@H]2C/C(=C/CCCC(=O)OC)C[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=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/h9,13-14,20-25,27,29H,3-8,10-12,15-18H2,1-2H3/b14-13+,19-9+/t20-,21-,22-,23?,24?,25+,27?/m0/s1
InChIKeyQCIGCPPXIZPANV-XNWJADAOSA-N
MW466.63 g/mol
LogP5.66
Rot. Bonds12

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

methyl (5E)-5-[(3aS,4S,5R,6aS)-4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate (PubChem CID 86745714) has the molecular formula C27H43FO5 and a molecular weight of 466.63 g/mol. Its IUPAC name is methyl (5E)-5-[(3aS,4S,5R,6aS)-4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate.

Molecular Properties

Compound Namemethyl (5E)-5-[(3aS,4S,5R,6aS)-4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
PubChem CID86745714
Molecular FormulaC27H43FO5
Molecular Weight466.63 g/mol
Exact Mass466.31
IUPAC Namemethyl (5E)-5-[(3aS,4S,5R,6aS)-4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
SMILESCCCCC(F)C(O)/C=C/[C@H]1[C@H]2C/C(=C/CCCC(=O)OC)C[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=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/h9,13-14,20-25,27,29H,3-8,10-12,15-18H2,1-2H3/b14-13+,19-9+/t20-,21-,22-,23?,24?,25+,27?/m0/s1
InChIKeyQCIGCPPXIZPANV-XNWJADAOSA-N
XLogP5.66
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (5E)-5-[(3aS,4S,5R,6aS)-4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5E)-5-[(3aS,4S,5R,6aS)-4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?
The IUPAC name of methyl (5E)-5-[(3aS,4S,5R,6aS)-4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate (CID 86745714) is methyl (5E)-5-[(3aS,4S,5R,6aS)-4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-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,4S,5R,6aS)-4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?
The canonical SMILES for methyl (5E)-5-[(3aS,4S,5R,6aS)-4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate is CCCCC(F)C(O)/C=C/[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,4S,5R,6aS)-4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?
The InChIKey is QCIGCPPXIZPANV-XNWJADAOSA-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/h9,13-14,20-25,27,29H,3-8,10-12,15-18H2,1-2H3/b14-13+,19-9+/t20-,21-,22-,23?,24?,25+,27?/m0/s1.
What are the key properties of methyl (5E)-5-[(3aS,4S,5R,6aS)-4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?
methyl (5E)-5-[(3aS,4S,5R,6aS)-4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-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 5.66, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-5-[(3aS,4S,5R,6aS)-4-[(E)-4-fluoro-3-hydroxyoct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate is sourced from PubChem (CID 86745714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).