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

C22H39FO5 — CID 152747703

IUPAC7-[(8S,9R)-8-[(3S)-4-fluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
SMILESCCCCC(F)[C@@H](O)CC[C@H]1CCC2(OCCO2)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C22H39FO5/c1-2-3-9-19(23)20(24)12-11-17-13-14-22(27-15-16-28-22)18(17)8-6-4-5-7-10-21(25)26/h17-20,24H,2-16H2,1H3,(H,25,26)/t17-,18+,19?,20-/m0/s1
InChIKeyHDLCGKHSCIMPTM-XNMUZJSGSA-N
MW402.55 g/mol
LogP4.85
Rot. Bonds14

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

7-[(8S,9R)-8-[(3S)-4-fluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid (PubChem CID 152747703) has the molecular formula C22H39FO5 and a molecular weight of 402.55 g/mol. Its IUPAC name is 7-[(8S,9R)-8-[(3S)-4-fluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(8S,9R)-8-[(3S)-4-fluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
PubChem CID152747703
Molecular FormulaC22H39FO5
Molecular Weight402.55 g/mol
Exact Mass402.28
IUPAC Name7-[(8S,9R)-8-[(3S)-4-fluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
SMILESCCCCC(F)[C@@H](O)CC[C@H]1CCC2(OCCO2)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C22H39FO5/c1-2-3-9-19(23)20(24)12-11-17-13-14-22(27-15-16-28-22)18(17)8-6-4-5-7-10-21(25)26/h17-20,24H,2-16H2,1H3,(H,25,26)/t17-,18+,19?,20-/m0/s1
InChIKeyHDLCGKHSCIMPTM-XNMUZJSGSA-N
XLogP4.85
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 54.85
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-[(3S)-4-fluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The IUPAC name of 7-[(8S,9R)-8-[(3S)-4-fluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid (CID 152747703) is 7-[(8S,9R)-8-[(3S)-4-fluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid.
What is the SMILES notation for 7-[(8S,9R)-8-[(3S)-4-fluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The canonical SMILES for 7-[(8S,9R)-8-[(3S)-4-fluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid is CCCCC(F)[C@@H](O)CC[C@H]1CCC2(OCCO2)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(8S,9R)-8-[(3S)-4-fluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The InChIKey is HDLCGKHSCIMPTM-XNMUZJSGSA-N. The full InChI is InChI=1S/C22H39FO5/c1-2-3-9-19(23)20(24)12-11-17-13-14-22(27-15-16-28-22)18(17)8-6-4-5-7-10-21(25)26/h17-20,24H,2-16H2,1H3,(H,25,26)/t17-,18+,19?,20-/m0/s1.
What are the key properties of 7-[(8S,9R)-8-[(3S)-4-fluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
7-[(8S,9R)-8-[(3S)-4-fluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid has a molecular weight of 402.55 g/mol, XLogP of 4.85, 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-[(3S)-4-fluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid is sourced from PubChem (CID 152747703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).