(4R)-4-(4,4-difluoro-3-hydroxyoctyl)-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C15H25F2O4P — CID 59944039

IUPAC(4R)-4-(4,4-difluoro-3-hydroxyoctyl)-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(F)(F)C(O)CC[C@H]1C(OP)CC2OC(=O)CC21
InChIInChI=1S/C15H25F2O4P/c1-2-3-6-15(16,17)13(18)5-4-9-10-7-14(19)20-11(10)8-12(9)21-22/h9-13,18H,2-8,22H2,1H3/t9-,10?,11?,12?,13?/m1/s1
InChIKeyJXUSEHSKWPQLND-HIVKSXORSA-N
MW338.33 g/mol
LogP3.08
Rot. Bonds8

About (4R)-4-(4,4-difluoro-3-hydroxyoctyl)-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(4R)-4-(4,4-difluoro-3-hydroxyoctyl)-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 59944039) has the molecular formula C15H25F2O4P and a molecular weight of 338.33 g/mol. Its IUPAC name is (4R)-4-(4,4-difluoro-3-hydroxyoctyl)-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(4R)-4-(4,4-difluoro-3-hydroxyoctyl)-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID59944039
Molecular FormulaC15H25F2O4P
Molecular Weight338.33 g/mol
Exact Mass338.15
IUPAC Name(4R)-4-(4,4-difluoro-3-hydroxyoctyl)-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(F)(F)C(O)CC[C@H]1C(OP)CC2OC(=O)CC21
InChIInChI=1S/C15H25F2O4P/c1-2-3-6-15(16,17)13(18)5-4-9-10-7-14(19)20-11(10)8-12(9)21-22/h9-13,18H,2-8,22H2,1H3/t9-,10?,11?,12?,13?/m1/s1
InChIKeyJXUSEHSKWPQLND-HIVKSXORSA-N
XLogP3.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4,4-difluoro-3-hydroxyoctyl)-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (4R)-4-(4,4-difluoro-3-hydroxyoctyl)-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 59944039) is (4R)-4-(4,4-difluoro-3-hydroxyoctyl)-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (4R)-4-(4,4-difluoro-3-hydroxyoctyl)-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (4R)-4-(4,4-difluoro-3-hydroxyoctyl)-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC(F)(F)C(O)CC[C@H]1C(OP)CC2OC(=O)CC21.
What is the InChIKey of (4R)-4-(4,4-difluoro-3-hydroxyoctyl)-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is JXUSEHSKWPQLND-HIVKSXORSA-N. The full InChI is InChI=1S/C15H25F2O4P/c1-2-3-6-15(16,17)13(18)5-4-9-10-7-14(19)20-11(10)8-12(9)21-22/h9-13,18H,2-8,22H2,1H3/t9-,10?,11?,12?,13?/m1/s1.
What are the key properties of (4R)-4-(4,4-difluoro-3-hydroxyoctyl)-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(4R)-4-(4,4-difluoro-3-hydroxyoctyl)-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 338.33 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4,4-difluoro-3-hydroxyoctyl)-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 59944039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).