[(4S,7Z,8Z)-1-[(2R,3S,5R)-3,5-dihydroxy-2-[(2Z)-octa-2,7-dienyl]cyclopentyl]-7-ethylidenedeca-1,8-dien-4-yl] hypofluorite

C25H39FO3 — CID 145298433

IUPAC[(4S,7Z,8Z)-1-[(2R,3S,5R)-3,5-dihydroxy-2-[(2Z)-octa-2,7-dienyl]cyclopentyl]-7-ethylidenedeca-1,8-dien-4-yl] hypofluorite
SMILESC=CCCC/C=C\C[C@@H]1C(C=CC[C@H](CCC(/C=C\C)=C/C)OF)[C@H](O)C[C@@H]1O
InChIInChI=1S/C25H39FO3/c1-4-7-8-9-10-11-15-22-23(25(28)19-24(22)27)16-12-14-21(29-26)18-17-20(6-3)13-5-2/h4-6,10-13,16,21-25,27-28H,1,7-9,14-15,17-19H2,2-3H3/b11-10-,13-5-,16-12?,20-6+/t21-,22-,23?,24+,25-/m1/s1
InChIKeyIUWLLFADWGBFIN-QWXOKCOFSA-N
MW406.58 g/mol
LogP6.17
Rot. Bonds14

About [(4S,7Z,8Z)-1-[(2R,3S,5R)-3,5-dihydroxy-2-[(2Z)-octa-2,7-dienyl]cyclopentyl]-7-ethylidenedeca-1,8-dien-4-yl] hypofluorite

[(4S,7Z,8Z)-1-[(2R,3S,5R)-3,5-dihydroxy-2-[(2Z)-octa-2,7-dienyl]cyclopentyl]-7-ethylidenedeca-1,8-dien-4-yl] hypofluorite (PubChem CID 145298433) has the molecular formula C25H39FO3 and a molecular weight of 406.58 g/mol. Its IUPAC name is [(4S,7Z,8Z)-1-[(2R,3S,5R)-3,5-dihydroxy-2-[(2Z)-octa-2,7-dienyl]cyclopentyl]-7-ethylidenedeca-1,8-dien-4-yl] hypofluorite.

Molecular Properties

Compound Name[(4S,7Z,8Z)-1-[(2R,3S,5R)-3,5-dihydroxy-2-[(2Z)-octa-2,7-dienyl]cyclopentyl]-7-ethylidenedeca-1,8-dien-4-yl] hypofluorite
PubChem CID145298433
Molecular FormulaC25H39FO3
Molecular Weight406.58 g/mol
Exact Mass406.29
IUPAC Name[(4S,7Z,8Z)-1-[(2R,3S,5R)-3,5-dihydroxy-2-[(2Z)-octa-2,7-dienyl]cyclopentyl]-7-ethylidenedeca-1,8-dien-4-yl] hypofluorite
SMILESC=CCCC/C=C\C[C@@H]1C(C=CC[C@H](CCC(/C=C\C)=C/C)OF)[C@H](O)C[C@@H]1O
InChIInChI=1S/C25H39FO3/c1-4-7-8-9-10-11-15-22-23(25(28)19-24(22)27)16-12-14-21(29-26)18-17-20(6-3)13-5-2/h4-6,10-13,16,21-25,27-28H,1,7-9,14-15,17-19H2,2-3H3/b11-10-,13-5-,16-12?,20-6+/t21-,22-,23?,24+,25-/m1/s1
InChIKeyIUWLLFADWGBFIN-QWXOKCOFSA-N
XLogP6.17
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.58
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(4S,7Z,8Z)-1-[(2R,3S,5R)-3,5-dihydroxy-2-[(2Z)-octa-2,7-dienyl]cyclopentyl]-7-ethylidenedeca-1,8-dien-4-yl] hypofluorite with MolForge

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Related Compounds

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Prostaglandin F2alpha Alcohol methyl ether
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(1R,2R,3R,4R)-4-fluoro-2-[(1E)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]-3-(7-hydroxyheptyl)cyclopentan-1-ol
CID 70407838
(1R,2R,3R,4R)-4-fluoro-2-[(1E,4R)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]-3-(7-hydroxyheptyl)cyclopentan-1-ol
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cis-(1S,2R)-2-[(1E,3E,5E)-3-methyltrideca-1,3,5-trienyl]cyclopentan-1-ol
CID 10492746
(1S,3R,4R,5R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-prop-2-enylcyclopentane-1,3-diol
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CID 6447673
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Frequently Asked Questions

What is the IUPAC name of [(4S,7Z,8Z)-1-[(2R,3S,5R)-3,5-dihydroxy-2-[(2Z)-octa-2,7-dienyl]cyclopentyl]-7-ethylidenedeca-1,8-dien-4-yl] hypofluorite?
The IUPAC name of [(4S,7Z,8Z)-1-[(2R,3S,5R)-3,5-dihydroxy-2-[(2Z)-octa-2,7-dienyl]cyclopentyl]-7-ethylidenedeca-1,8-dien-4-yl] hypofluorite (CID 145298433) is [(4S,7Z,8Z)-1-[(2R,3S,5R)-3,5-dihydroxy-2-[(2Z)-octa-2,7-dienyl]cyclopentyl]-7-ethylidenedeca-1,8-dien-4-yl] hypofluorite.
What is the SMILES notation for [(4S,7Z,8Z)-1-[(2R,3S,5R)-3,5-dihydroxy-2-[(2Z)-octa-2,7-dienyl]cyclopentyl]-7-ethylidenedeca-1,8-dien-4-yl] hypofluorite?
The canonical SMILES for [(4S,7Z,8Z)-1-[(2R,3S,5R)-3,5-dihydroxy-2-[(2Z)-octa-2,7-dienyl]cyclopentyl]-7-ethylidenedeca-1,8-dien-4-yl] hypofluorite is C=CCCC/C=C\C[C@@H]1C(C=CC[C@H](CCC(/C=C\C)=C/C)OF)[C@H](O)C[C@@H]1O.
What is the InChIKey of [(4S,7Z,8Z)-1-[(2R,3S,5R)-3,5-dihydroxy-2-[(2Z)-octa-2,7-dienyl]cyclopentyl]-7-ethylidenedeca-1,8-dien-4-yl] hypofluorite?
The InChIKey is IUWLLFADWGBFIN-QWXOKCOFSA-N. The full InChI is InChI=1S/C25H39FO3/c1-4-7-8-9-10-11-15-22-23(25(28)19-24(22)27)16-12-14-21(29-26)18-17-20(6-3)13-5-2/h4-6,10-13,16,21-25,27-28H,1,7-9,14-15,17-19H2,2-3H3/b11-10-,13-5-,16-12?,20-6+/t21-,22-,23?,24+,25-/m1/s1.
What are the key properties of [(4S,7Z,8Z)-1-[(2R,3S,5R)-3,5-dihydroxy-2-[(2Z)-octa-2,7-dienyl]cyclopentyl]-7-ethylidenedeca-1,8-dien-4-yl] hypofluorite?
[(4S,7Z,8Z)-1-[(2R,3S,5R)-3,5-dihydroxy-2-[(2Z)-octa-2,7-dienyl]cyclopentyl]-7-ethylidenedeca-1,8-dien-4-yl] hypofluorite has a molecular weight of 406.58 g/mol, XLogP of 6.17, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,7Z,8Z)-1-[(2R,3S,5R)-3,5-dihydroxy-2-[(2Z)-octa-2,7-dienyl]cyclopentyl]-7-ethylidenedeca-1,8-dien-4-yl] hypofluorite is sourced from PubChem (CID 145298433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).