2-[(1R,3R)-2-[(E)-3,3-difluorooct-1-enyl]-3-iodophosphanyloxycyclopentyl]ethane-1,1-diol

C15H26F2IO3P — CID 143807305

IUPAC2-[(1R,3R)-2-[(E)-3,3-difluorooct-1-enyl]-3-iodophosphanyloxycyclopentyl]ethane-1,1-diol
SMILESCCCCCC(F)(F)/C=C/C1[C@@H](CC(O)O)CC[C@H]1OPI
InChIInChI=1S/C15H26F2IO3P/c1-2-3-4-8-15(16,17)9-7-12-11(10-14(19)20)5-6-13(12)21-22-18/h7,9,11-14,19-20,22H,2-6,8,10H2,1H3/b9-7+/t11-,12?,13-/m1/s1
InChIKeyQNYFZNZCOQMRSW-FKECWSHNSA-N
MW450.24 g/mol
LogP4.81
Rot. Bonds10

About 2-[(1R,3R)-2-[(E)-3,3-difluorooct-1-enyl]-3-iodophosphanyloxycyclopentyl]ethane-1,1-diol

2-[(1R,3R)-2-[(E)-3,3-difluorooct-1-enyl]-3-iodophosphanyloxycyclopentyl]ethane-1,1-diol (PubChem CID 143807305) has the molecular formula C15H26F2IO3P and a molecular weight of 450.24 g/mol. Its IUPAC name is 2-[(1R,3R)-2-[(E)-3,3-difluorooct-1-enyl]-3-iodophosphanyloxycyclopentyl]ethane-1,1-diol.

Molecular Properties

Compound Name2-[(1R,3R)-2-[(E)-3,3-difluorooct-1-enyl]-3-iodophosphanyloxycyclopentyl]ethane-1,1-diol
PubChem CID143807305
Molecular FormulaC15H26F2IO3P
Molecular Weight450.24 g/mol
Exact Mass450.06
IUPAC Name2-[(1R,3R)-2-[(E)-3,3-difluorooct-1-enyl]-3-iodophosphanyloxycyclopentyl]ethane-1,1-diol
SMILESCCCCCC(F)(F)/C=C/C1[C@@H](CC(O)O)CC[C@H]1OPI
InChIInChI=1S/C15H26F2IO3P/c1-2-3-4-8-15(16,17)9-7-12-11(10-14(19)20)5-6-13(12)21-22-18/h7,9,11-14,19-20,22H,2-6,8,10H2,1H3/b9-7+/t11-,12?,13-/m1/s1
InChIKeyQNYFZNZCOQMRSW-FKECWSHNSA-N
XLogP4.81
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.24
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R)-5-fluoro-2-[(Z)-hept-2-enyl]-3-phosphanyloxycyclopentyl]methanol
CID 59878786
[(1S,2R)-5-fluoro-2-[(Z)-hept-3-enyl]-3-phosphanyloxycyclopentyl]methanol
CID 59878800
[5-fluoro-2-[(E)-hept-2-enyl]-3-phosphanyloxycyclopentyl]methanol
CID 22951149
[5-fluoro-2-[(E)-hept-3-enyl]-3-phosphanyloxycyclopentyl]methanol
CID 22951151
2-[(1R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]cyclopentyl]ethane-1,1-diol
CID 170404938

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-2-[(E)-3,3-difluorooct-1-enyl]-3-iodophosphanyloxycyclopentyl]ethane-1,1-diol?
The IUPAC name of 2-[(1R,3R)-2-[(E)-3,3-difluorooct-1-enyl]-3-iodophosphanyloxycyclopentyl]ethane-1,1-diol (CID 143807305) is 2-[(1R,3R)-2-[(E)-3,3-difluorooct-1-enyl]-3-iodophosphanyloxycyclopentyl]ethane-1,1-diol.
What is the SMILES notation for 2-[(1R,3R)-2-[(E)-3,3-difluorooct-1-enyl]-3-iodophosphanyloxycyclopentyl]ethane-1,1-diol?
The canonical SMILES for 2-[(1R,3R)-2-[(E)-3,3-difluorooct-1-enyl]-3-iodophosphanyloxycyclopentyl]ethane-1,1-diol is CCCCCC(F)(F)/C=C/C1[C@@H](CC(O)O)CC[C@H]1OPI.
What is the InChIKey of 2-[(1R,3R)-2-[(E)-3,3-difluorooct-1-enyl]-3-iodophosphanyloxycyclopentyl]ethane-1,1-diol?
The InChIKey is QNYFZNZCOQMRSW-FKECWSHNSA-N. The full InChI is InChI=1S/C15H26F2IO3P/c1-2-3-4-8-15(16,17)9-7-12-11(10-14(19)20)5-6-13(12)21-22-18/h7,9,11-14,19-20,22H,2-6,8,10H2,1H3/b9-7+/t11-,12?,13-/m1/s1.
What are the key properties of 2-[(1R,3R)-2-[(E)-3,3-difluorooct-1-enyl]-3-iodophosphanyloxycyclopentyl]ethane-1,1-diol?
2-[(1R,3R)-2-[(E)-3,3-difluorooct-1-enyl]-3-iodophosphanyloxycyclopentyl]ethane-1,1-diol has a molecular weight of 450.24 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-2-[(E)-3,3-difluorooct-1-enyl]-3-iodophosphanyloxycyclopentyl]ethane-1,1-diol is sourced from PubChem (CID 143807305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).