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

C23H40ClFO5 — CID 163712477

IUPAC7-[(8S,9R)-3-(chloromethyl)-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(OCC(CCl)O2)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C23H40ClFO5/c1-2-3-9-20(25)21(26)12-11-17-13-14-23(29-16-18(15-24)30-23)19(17)8-6-4-5-7-10-22(27)28/h17-21,26H,2-16H2,1H3,(H,27,28)/t17-,18?,19+,20?,21-,23?/m0/s1
InChIKeyKKMBYTOEZMLHGK-HXPFBKFNSA-N
MW451.02 g/mol
LogP5.46
Rot. Bonds15

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

7-[(8S,9R)-3-(chloromethyl)-8-[(3S)-4-fluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid (PubChem CID 163712477) has the molecular formula C23H40ClFO5 and a molecular weight of 451.02 g/mol. Its IUPAC name is 7-[(8S,9R)-3-(chloromethyl)-8-[(3S)-4-fluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(8S,9R)-3-(chloromethyl)-8-[(3S)-4-fluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
PubChem CID163712477
Molecular FormulaC23H40ClFO5
Molecular Weight451.02 g/mol
Exact Mass450.25
IUPAC Name7-[(8S,9R)-3-(chloromethyl)-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(OCC(CCl)O2)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C23H40ClFO5/c1-2-3-9-20(25)21(26)12-11-17-13-14-23(29-16-18(15-24)30-23)19(17)8-6-4-5-7-10-22(27)28/h17-21,26H,2-16H2,1H3,(H,27,28)/t17-,18?,19+,20?,21-,23?/m0/s1
InChIKeyKKMBYTOEZMLHGK-HXPFBKFNSA-N
XLogP5.46
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.02
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(8S,9R)-3-(chloromethyl)-8-[(3S)-4-fluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The IUPAC name of 7-[(8S,9R)-3-(chloromethyl)-8-[(3S)-4-fluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid (CID 163712477) is 7-[(8S,9R)-3-(chloromethyl)-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)-3-(chloromethyl)-8-[(3S)-4-fluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The canonical SMILES for 7-[(8S,9R)-3-(chloromethyl)-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(OCC(CCl)O2)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(8S,9R)-3-(chloromethyl)-8-[(3S)-4-fluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The InChIKey is KKMBYTOEZMLHGK-HXPFBKFNSA-N. The full InChI is InChI=1S/C23H40ClFO5/c1-2-3-9-20(25)21(26)12-11-17-13-14-23(29-16-18(15-24)30-23)19(17)8-6-4-5-7-10-22(27)28/h17-21,26H,2-16H2,1H3,(H,27,28)/t17-,18?,19+,20?,21-,23?/m0/s1.
What are the key properties of 7-[(8S,9R)-3-(chloromethyl)-8-[(3S)-4-fluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
7-[(8S,9R)-3-(chloromethyl)-8-[(3S)-4-fluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid has a molecular weight of 451.02 g/mol, XLogP of 5.46, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(8S,9R)-3-(chloromethyl)-8-[(3S)-4-fluoro-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid is sourced from PubChem (CID 163712477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).