(1S,3R,4R)-3-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-2-[(Z)-hept-2-enyl]-4-(oxan-2-yloxy)cyclopentan-1-ol

C25H42F2O4 — CID 162547053

IUPAC(1S,3R,4R)-3-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-2-[(Z)-hept-2-enyl]-4-(oxan-2-yloxy)cyclopentan-1-ol
SMILESCCCC/C=C\CC1[C@@H](/C=C/C(O)C(F)(F)CC(C)C)[C@H](OC2CCCCO2)C[C@@H]1O
InChIInChI=1S/C25H42F2O4/c1-4-5-6-7-8-11-19-20(13-14-23(29)25(26,27)17-18(2)3)22(16-21(19)28)31-24-12-9-10-15-30-24/h7-8,13-14,18-24,28-29H,4-6,9-12,15-17H2,1-3H3/b8-7-,14-13+/t19?,20-,21+,22-,23?,24?/m1/s1
InChIKeyVOWNQQJAWPEMNP-YAQZZRLHSA-N
MW444.60 g/mol
LogP5.63
Rot. Bonds12

About (1S,3R,4R)-3-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-2-[(Z)-hept-2-enyl]-4-(oxan-2-yloxy)cyclopentan-1-ol

(1S,3R,4R)-3-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-2-[(Z)-hept-2-enyl]-4-(oxan-2-yloxy)cyclopentan-1-ol (PubChem CID 162547053) has the molecular formula C25H42F2O4 and a molecular weight of 444.60 g/mol. Its IUPAC name is (1S,3R,4R)-3-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-2-[(Z)-hept-2-enyl]-4-(oxan-2-yloxy)cyclopentan-1-ol.

Molecular Properties

Compound Name(1S,3R,4R)-3-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-2-[(Z)-hept-2-enyl]-4-(oxan-2-yloxy)cyclopentan-1-ol
PubChem CID162547053
Molecular FormulaC25H42F2O4
Molecular Weight444.60 g/mol
Exact Mass444.31
IUPAC Name(1S,3R,4R)-3-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-2-[(Z)-hept-2-enyl]-4-(oxan-2-yloxy)cyclopentan-1-ol
SMILESCCCC/C=C\CC1[C@@H](/C=C/C(O)C(F)(F)CC(C)C)[C@H](OC2CCCCO2)C[C@@H]1O
InChIInChI=1S/C25H42F2O4/c1-4-5-6-7-8-11-19-20(13-14-23(29)25(26,27)17-18(2)3)22(16-21(19)28)31-24-12-9-10-15-30-24/h7-8,13-14,18-24,28-29H,4-6,9-12,15-17H2,1-3H3/b8-7-,14-13+/t19?,20-,21+,22-,23?,24?/m1/s1
InChIKeyVOWNQQJAWPEMNP-YAQZZRLHSA-N
XLogP5.63
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (1S,3R,4R)-3-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-2-[(Z)-hept-2-enyl]-4-(oxan-2-yloxy)cyclopentan-1-ol?
The IUPAC name of (1S,3R,4R)-3-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-2-[(Z)-hept-2-enyl]-4-(oxan-2-yloxy)cyclopentan-1-ol (CID 162547053) is (1S,3R,4R)-3-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-2-[(Z)-hept-2-enyl]-4-(oxan-2-yloxy)cyclopentan-1-ol.
What is the SMILES notation for (1S,3R,4R)-3-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-2-[(Z)-hept-2-enyl]-4-(oxan-2-yloxy)cyclopentan-1-ol?
The canonical SMILES for (1S,3R,4R)-3-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-2-[(Z)-hept-2-enyl]-4-(oxan-2-yloxy)cyclopentan-1-ol is CCCC/C=C\CC1[C@@H](/C=C/C(O)C(F)(F)CC(C)C)[C@H](OC2CCCCO2)C[C@@H]1O.
What is the InChIKey of (1S,3R,4R)-3-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-2-[(Z)-hept-2-enyl]-4-(oxan-2-yloxy)cyclopentan-1-ol?
The InChIKey is VOWNQQJAWPEMNP-YAQZZRLHSA-N. The full InChI is InChI=1S/C25H42F2O4/c1-4-5-6-7-8-11-19-20(13-14-23(29)25(26,27)17-18(2)3)22(16-21(19)28)31-24-12-9-10-15-30-24/h7-8,13-14,18-24,28-29H,4-6,9-12,15-17H2,1-3H3/b8-7-,14-13+/t19?,20-,21+,22-,23?,24?/m1/s1.
What are the key properties of (1S,3R,4R)-3-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-2-[(Z)-hept-2-enyl]-4-(oxan-2-yloxy)cyclopentan-1-ol?
(1S,3R,4R)-3-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-2-[(Z)-hept-2-enyl]-4-(oxan-2-yloxy)cyclopentan-1-ol has a molecular weight of 444.60 g/mol, XLogP of 5.63, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-2-[(Z)-hept-2-enyl]-4-(oxan-2-yloxy)cyclopentan-1-ol is sourced from PubChem (CID 162547053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).