7-[(8S,9R)-8-[(3R)-4,4-difluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid

C22H38F2O5 — CID 152747701

IUPAC7-[(8S,9R)-8-[(3R)-4,4-difluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
SMILESCCCCC(F)(F)[C@H](O)CC[C@H]1CCC2(OCCO2)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C22H38F2O5/c1-2-3-13-21(23,24)19(25)11-10-17-12-14-22(28-15-16-29-22)18(17)8-6-4-5-7-9-20(26)27/h17-19,25H,2-16H2,1H3,(H,26,27)/t17-,18+,19+/m0/s1
InChIKeyONVYEKAZYOUOSP-IPMKNSEASA-N
MW420.54 g/mol
LogP5.15
Rot. Bonds14

About 7-[(8S,9R)-8-[(3R)-4,4-difluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid

7-[(8S,9R)-8-[(3R)-4,4-difluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid (PubChem CID 152747701) has the molecular formula C22H38F2O5 and a molecular weight of 420.54 g/mol. Its IUPAC name is 7-[(8S,9R)-8-[(3R)-4,4-difluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(8S,9R)-8-[(3R)-4,4-difluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
PubChem CID152747701
Molecular FormulaC22H38F2O5
Molecular Weight420.54 g/mol
Exact Mass420.27
IUPAC Name7-[(8S,9R)-8-[(3R)-4,4-difluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
SMILESCCCCC(F)(F)[C@H](O)CC[C@H]1CCC2(OCCO2)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C22H38F2O5/c1-2-3-13-21(23,24)19(25)11-10-17-12-14-22(28-15-16-29-22)18(17)8-6-4-5-7-9-20(26)27/h17-19,25H,2-16H2,1H3,(H,26,27)/t17-,18+,19+/m0/s1
InChIKeyONVYEKAZYOUOSP-IPMKNSEASA-N
XLogP5.15
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.54
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(8S,9R)-8-[(3R)-4,4-difluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The IUPAC name of 7-[(8S,9R)-8-[(3R)-4,4-difluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid (CID 152747701) is 7-[(8S,9R)-8-[(3R)-4,4-difluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid.
What is the SMILES notation for 7-[(8S,9R)-8-[(3R)-4,4-difluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The canonical SMILES for 7-[(8S,9R)-8-[(3R)-4,4-difluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid is CCCCC(F)(F)[C@H](O)CC[C@H]1CCC2(OCCO2)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(8S,9R)-8-[(3R)-4,4-difluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The InChIKey is ONVYEKAZYOUOSP-IPMKNSEASA-N. The full InChI is InChI=1S/C22H38F2O5/c1-2-3-13-21(23,24)19(25)11-10-17-12-14-22(28-15-16-29-22)18(17)8-6-4-5-7-9-20(26)27/h17-19,25H,2-16H2,1H3,(H,26,27)/t17-,18+,19+/m0/s1.
What are the key properties of 7-[(8S,9R)-8-[(3R)-4,4-difluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
7-[(8S,9R)-8-[(3R)-4,4-difluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid has a molecular weight of 420.54 g/mol, XLogP of 5.15, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(8S,9R)-8-[(3R)-4,4-difluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid is sourced from PubChem (CID 152747701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).