7-[(1R,2R,3R,5R)-2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3,5-dihydroxycyclopentyl]heptanoic acid

C26H50F2O5Si — CID 67703207

IUPAC7-[(1R,2R,3R,5R)-2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3,5-dihydroxycyclopentyl]heptanoic acid
SMILESCCCC(F)(F)[C@H](CCC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@H](O)C[C@H]1O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H50F2O5Si/c1-7-17-26(27,28)23(33-34(5,6)25(2,3)4)15-12-14-20-19(21(29)18-22(20)30)13-10-8-9-11-16-24(31)32/h19-23,29-30H,7-18H2,1-6H3,(H,31,32)/t19-,20-,21-,22-,23+/m1/s1
InChIKeyBDIAIYCFJDGMHR-JLMDMGSGSA-N
MW508.76 g/mol
LogP6.77
Rot. Bonds16

About 7-[(1R,2R,3R,5R)-2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3,5-dihydroxycyclopentyl]heptanoic acid

7-[(1R,2R,3R,5R)-2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3,5-dihydroxycyclopentyl]heptanoic acid (PubChem CID 67703207) has the molecular formula C26H50F2O5Si and a molecular weight of 508.76 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5R)-2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3,5-dihydroxycyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5R)-2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3,5-dihydroxycyclopentyl]heptanoic acid
PubChem CID67703207
Molecular FormulaC26H50F2O5Si
Molecular Weight508.76 g/mol
Exact Mass508.34
IUPAC Name7-[(1R,2R,3R,5R)-2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3,5-dihydroxycyclopentyl]heptanoic acid
SMILESCCCC(F)(F)[C@H](CCC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@H](O)C[C@H]1O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H50F2O5Si/c1-7-17-26(27,28)23(33-34(5,6)25(2,3)4)15-12-14-20-19(21(29)18-22(20)30)13-10-8-9-11-16-24(31)32/h19-23,29-30H,7-18H2,1-6H3,(H,31,32)/t19-,20-,21-,22-,23+/m1/s1
InChIKeyBDIAIYCFJDGMHR-JLMDMGSGSA-N
XLogP6.77
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.76
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5R)-2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R,5R)-2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3,5-dihydroxycyclopentyl]heptanoic acid (CID 67703207) is 7-[(1R,2R,3R,5R)-2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3,5-dihydroxycyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5R)-2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5R)-2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3,5-dihydroxycyclopentyl]heptanoic acid is CCCC(F)(F)[C@H](CCC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@H](O)C[C@H]1O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 7-[(1R,2R,3R,5R)-2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The InChIKey is BDIAIYCFJDGMHR-JLMDMGSGSA-N. The full InChI is InChI=1S/C26H50F2O5Si/c1-7-17-26(27,28)23(33-34(5,6)25(2,3)4)15-12-14-20-19(21(29)18-22(20)30)13-10-8-9-11-16-24(31)32/h19-23,29-30H,7-18H2,1-6H3,(H,31,32)/t19-,20-,21-,22-,23+/m1/s1.
What are the key properties of 7-[(1R,2R,3R,5R)-2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
7-[(1R,2R,3R,5R)-2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3,5-dihydroxycyclopentyl]heptanoic acid has a molecular weight of 508.76 g/mol, XLogP of 6.77, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5R)-2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-3,5-dihydroxycyclopentyl]heptanoic acid is sourced from PubChem (CID 67703207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).