7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoic acid

C22H40F2O4 — CID 118679853

IUPAC7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoic acid
SMILESCC[C@H](C)CC(F)(F)C(O)CC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1C
InChIInChI=1S/C22H40F2O4/c1-4-15(2)14-22(23,24)20(26)12-11-17-16(3)13-19(25)18(17)9-7-5-6-8-10-21(27)28/h15-20,25-26H,4-14H2,1-3H3,(H,27,28)/t15-,16+,17-,18+,19-,20?/m0/s1
InChIKeyBCYCYETWSSEULO-RGZRUCKXSA-N
MW406.55 g/mol
LogP5.26
Rot. Bonds14

About 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoic acid

7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoic acid (PubChem CID 118679853) has the molecular formula C22H40F2O4 and a molecular weight of 406.55 g/mol. Its IUPAC name is 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoic acid
PubChem CID118679853
Molecular FormulaC22H40F2O4
Molecular Weight406.55 g/mol
Exact Mass406.29
IUPAC Name7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoic acid
SMILESCC[C@H](C)CC(F)(F)C(O)CC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1C
InChIInChI=1S/C22H40F2O4/c1-4-15(2)14-22(23,24)20(26)12-11-17-16(3)13-19(25)18(17)9-7-5-6-8-10-21(27)28/h15-20,25-26H,4-14H2,1-3H3,(H,27,28)/t15-,16+,17-,18+,19-,20?/m0/s1
InChIKeyBCYCYETWSSEULO-RGZRUCKXSA-N
XLogP5.26
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoic acid (CID 118679853) is 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoic acid is CC[C@H](C)CC(F)(F)C(O)CC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1C.
What is the InChIKey of 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoic acid?
The InChIKey is BCYCYETWSSEULO-RGZRUCKXSA-N. The full InChI is InChI=1S/C22H40F2O4/c1-4-15(2)14-22(23,24)20(26)12-11-17-16(3)13-19(25)18(17)9-7-5-6-8-10-21(27)28/h15-20,25-26H,4-14H2,1-3H3,(H,27,28)/t15-,16+,17-,18+,19-,20?/m0/s1.
What are the key properties of 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoic acid?
7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoic acid has a molecular weight of 406.55 g/mol, XLogP of 5.26, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoic acid is sourced from PubChem (CID 118679853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).