trans-(1R,3Z,5S)-3-[(E)-3-[3-[(E,2S)-6-ethyl-6-hydroxyoct-4-en-2-yl]cyclopent-3-en-1-yl]oct-2-enylidene]-5-fluoro-4-methylidenecyclohexan-1-ol

C30H47FO2 — CID 143647494

IUPACtrans-(1R,3Z,5S)-3-[(E)-3-[3-[(E,2S)-6-ethyl-6-hydroxyoct-4-en-2-yl]cyclopent-3-en-1-yl]oct-2-enylidene]-5-fluoro-4-methylidenecyclohexan-1-ol
SMILESC=C1/C(=C\C=C(/CCCCC)C2CC=C([C@@H](C)C/C=C/C(O)(CC)CC)C2)C[C@@H](O)C[C@@H]1F
InChIInChI=1S/C30H47FO2/c1-6-9-10-13-24(14-16-26-20-28(32)21-29(31)23(26)5)27-17-15-25(19-27)22(4)12-11-18-30(33,7-2)8-3/h11,14-16,18,22,27-29,32-33H,5-10,12-13,17,19-21H2,1-4H3/b18-11+,24-14+,26-16-/t22-,27?,28+,29-/m0/s1
InChIKeyPNBRBOYPUJWQLL-XNFVLMJBSA-N
MW458.70 g/mol
LogP7.94
Rot. Bonds12

About trans-(1R,3Z,5S)-3-[(E)-3-[3-[(E,2S)-6-ethyl-6-hydroxyoct-4-en-2-yl]cyclopent-3-en-1-yl]oct-2-enylidene]-5-fluoro-4-methylidenecyclohexan-1-ol

trans-(1R,3Z,5S)-3-[(E)-3-[3-[(E,2S)-6-ethyl-6-hydroxyoct-4-en-2-yl]cyclopent-3-en-1-yl]oct-2-enylidene]-5-fluoro-4-methylidenecyclohexan-1-ol (PubChem CID 143647494) has the molecular formula C30H47FO2 and a molecular weight of 458.70 g/mol. Its IUPAC name is trans-(1R,3Z,5S)-3-[(E)-3-[3-[(E,2S)-6-ethyl-6-hydroxyoct-4-en-2-yl]cyclopent-3-en-1-yl]oct-2-enylidene]-5-fluoro-4-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,3Z,5S)-3-[(E)-3-[3-[(E,2S)-6-ethyl-6-hydroxyoct-4-en-2-yl]cyclopent-3-en-1-yl]oct-2-enylidene]-5-fluoro-4-methylidenecyclohexan-1-ol
PubChem CID143647494
Molecular FormulaC30H47FO2
Molecular Weight458.70 g/mol
Exact Mass458.36
IUPAC Nametrans-(1R,3Z,5S)-3-[(E)-3-[3-[(E,2S)-6-ethyl-6-hydroxyoct-4-en-2-yl]cyclopent-3-en-1-yl]oct-2-enylidene]-5-fluoro-4-methylidenecyclohexan-1-ol
SMILESC=C1/C(=C\C=C(/CCCCC)C2CC=C([C@@H](C)C/C=C/C(O)(CC)CC)C2)C[C@@H](O)C[C@@H]1F
InChIInChI=1S/C30H47FO2/c1-6-9-10-13-24(14-16-26-20-28(32)21-29(31)23(26)5)27-17-15-25(19-27)22(4)12-11-18-30(33,7-2)8-3/h11,14-16,18,22,27-29,32-33H,5-10,12-13,17,19-21H2,1-4H3/b18-11+,24-14+,26-16-/t22-,27?,28+,29-/m0/s1
InChIKeyPNBRBOYPUJWQLL-XNFVLMJBSA-N
XLogP7.94
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.70
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3Z,5S)-3-[(E)-3-[3-[(E,2S)-6-ethyl-6-hydroxyoct-4-en-2-yl]cyclopent-3-en-1-yl]oct-2-enylidene]-5-fluoro-4-methylidenecyclohexan-1-ol?
The IUPAC name of trans-(1R,3Z,5S)-3-[(E)-3-[3-[(E,2S)-6-ethyl-6-hydroxyoct-4-en-2-yl]cyclopent-3-en-1-yl]oct-2-enylidene]-5-fluoro-4-methylidenecyclohexan-1-ol (CID 143647494) is trans-(1R,3Z,5S)-3-[(E)-3-[3-[(E,2S)-6-ethyl-6-hydroxyoct-4-en-2-yl]cyclopent-3-en-1-yl]oct-2-enylidene]-5-fluoro-4-methylidenecyclohexan-1-ol.
What is the SMILES notation for trans-(1R,3Z,5S)-3-[(E)-3-[3-[(E,2S)-6-ethyl-6-hydroxyoct-4-en-2-yl]cyclopent-3-en-1-yl]oct-2-enylidene]-5-fluoro-4-methylidenecyclohexan-1-ol?
The canonical SMILES for trans-(1R,3Z,5S)-3-[(E)-3-[3-[(E,2S)-6-ethyl-6-hydroxyoct-4-en-2-yl]cyclopent-3-en-1-yl]oct-2-enylidene]-5-fluoro-4-methylidenecyclohexan-1-ol is C=C1/C(=C\C=C(/CCCCC)C2CC=C([C@@H](C)C/C=C/C(O)(CC)CC)C2)C[C@@H](O)C[C@@H]1F.
What is the InChIKey of trans-(1R,3Z,5S)-3-[(E)-3-[3-[(E,2S)-6-ethyl-6-hydroxyoct-4-en-2-yl]cyclopent-3-en-1-yl]oct-2-enylidene]-5-fluoro-4-methylidenecyclohexan-1-ol?
The InChIKey is PNBRBOYPUJWQLL-XNFVLMJBSA-N. The full InChI is InChI=1S/C30H47FO2/c1-6-9-10-13-24(14-16-26-20-28(32)21-29(31)23(26)5)27-17-15-25(19-27)22(4)12-11-18-30(33,7-2)8-3/h11,14-16,18,22,27-29,32-33H,5-10,12-13,17,19-21H2,1-4H3/b18-11+,24-14+,26-16-/t22-,27?,28+,29-/m0/s1.
What are the key properties of trans-(1R,3Z,5S)-3-[(E)-3-[3-[(E,2S)-6-ethyl-6-hydroxyoct-4-en-2-yl]cyclopent-3-en-1-yl]oct-2-enylidene]-5-fluoro-4-methylidenecyclohexan-1-ol?
trans-(1R,3Z,5S)-3-[(E)-3-[3-[(E,2S)-6-ethyl-6-hydroxyoct-4-en-2-yl]cyclopent-3-en-1-yl]oct-2-enylidene]-5-fluoro-4-methylidenecyclohexan-1-ol has a molecular weight of 458.70 g/mol, XLogP of 7.94, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3Z,5S)-3-[(E)-3-[3-[(E,2S)-6-ethyl-6-hydroxyoct-4-en-2-yl]cyclopent-3-en-1-yl]oct-2-enylidene]-5-fluoro-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 143647494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).