(9S)-12-[tert-butyl(dimethyl)silyl]oxy-13,13-difluoro-9-[(1R)-1-(oxan-2-yloxy)-3-oxopropyl]heptadecanoic acid

C31H58F2O6Si — CID 89297497

IUPAC(9S)-12-[tert-butyl(dimethyl)silyl]oxy-13,13-difluoro-9-[(1R)-1-(oxan-2-yloxy)-3-oxopropyl]heptadecanoic acid
SMILESCCCCC(F)(F)C(CC[C@H](CCCCCCCC(=O)O)[C@@H](CC=O)OC1CCCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H58F2O6Si/c1-7-8-22-31(32,33)27(39-40(5,6)30(2,3)4)20-19-25(16-12-10-9-11-13-17-28(35)36)26(21-23-34)38-29-18-14-15-24-37-29/h23,25-27,29H,7-22,24H2,1-6H3,(H,35,36)/t25-,26+,27?,29?/m0/s1
InChIKeyZXFCRTGVBGNVSY-KPEUBWTESA-N
MW592.88 g/mol
LogP8.91
Rot. Bonds22

About (9S)-12-[tert-butyl(dimethyl)silyl]oxy-13,13-difluoro-9-[(1R)-1-(oxan-2-yloxy)-3-oxopropyl]heptadecanoic acid

(9S)-12-[tert-butyl(dimethyl)silyl]oxy-13,13-difluoro-9-[(1R)-1-(oxan-2-yloxy)-3-oxopropyl]heptadecanoic acid (PubChem CID 89297497) has the molecular formula C31H58F2O6Si and a molecular weight of 592.88 g/mol. Its IUPAC name is (9S)-12-[tert-butyl(dimethyl)silyl]oxy-13,13-difluoro-9-[(1R)-1-(oxan-2-yloxy)-3-oxopropyl]heptadecanoic acid.

Molecular Properties

Compound Name(9S)-12-[tert-butyl(dimethyl)silyl]oxy-13,13-difluoro-9-[(1R)-1-(oxan-2-yloxy)-3-oxopropyl]heptadecanoic acid
PubChem CID89297497
Molecular FormulaC31H58F2O6Si
Molecular Weight592.88 g/mol
Exact Mass592.40
IUPAC Name(9S)-12-[tert-butyl(dimethyl)silyl]oxy-13,13-difluoro-9-[(1R)-1-(oxan-2-yloxy)-3-oxopropyl]heptadecanoic acid
SMILESCCCCC(F)(F)C(CC[C@H](CCCCCCCC(=O)O)[C@@H](CC=O)OC1CCCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H58F2O6Si/c1-7-8-22-31(32,33)27(39-40(5,6)30(2,3)4)20-19-25(16-12-10-9-11-13-17-28(35)36)26(21-23-34)38-29-18-14-15-24-37-29/h23,25-27,29H,7-22,24H2,1-6H3,(H,35,36)/t25-,26+,27?,29?/m0/s1
InChIKeyZXFCRTGVBGNVSY-KPEUBWTESA-N
XLogP8.91
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.88
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (9S)-12-[tert-butyl(dimethyl)silyl]oxy-13,13-difluoro-9-[(1R)-1-(oxan-2-yloxy)-3-oxopropyl]heptadecanoic acid?
The IUPAC name of (9S)-12-[tert-butyl(dimethyl)silyl]oxy-13,13-difluoro-9-[(1R)-1-(oxan-2-yloxy)-3-oxopropyl]heptadecanoic acid (CID 89297497) is (9S)-12-[tert-butyl(dimethyl)silyl]oxy-13,13-difluoro-9-[(1R)-1-(oxan-2-yloxy)-3-oxopropyl]heptadecanoic acid.
What is the SMILES notation for (9S)-12-[tert-butyl(dimethyl)silyl]oxy-13,13-difluoro-9-[(1R)-1-(oxan-2-yloxy)-3-oxopropyl]heptadecanoic acid?
The canonical SMILES for (9S)-12-[tert-butyl(dimethyl)silyl]oxy-13,13-difluoro-9-[(1R)-1-(oxan-2-yloxy)-3-oxopropyl]heptadecanoic acid is CCCCC(F)(F)C(CC[C@H](CCCCCCCC(=O)O)[C@@H](CC=O)OC1CCCCO1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (9S)-12-[tert-butyl(dimethyl)silyl]oxy-13,13-difluoro-9-[(1R)-1-(oxan-2-yloxy)-3-oxopropyl]heptadecanoic acid?
The InChIKey is ZXFCRTGVBGNVSY-KPEUBWTESA-N. The full InChI is InChI=1S/C31H58F2O6Si/c1-7-8-22-31(32,33)27(39-40(5,6)30(2,3)4)20-19-25(16-12-10-9-11-13-17-28(35)36)26(21-23-34)38-29-18-14-15-24-37-29/h23,25-27,29H,7-22,24H2,1-6H3,(H,35,36)/t25-,26+,27?,29?/m0/s1.
What are the key properties of (9S)-12-[tert-butyl(dimethyl)silyl]oxy-13,13-difluoro-9-[(1R)-1-(oxan-2-yloxy)-3-oxopropyl]heptadecanoic acid?
(9S)-12-[tert-butyl(dimethyl)silyl]oxy-13,13-difluoro-9-[(1R)-1-(oxan-2-yloxy)-3-oxopropyl]heptadecanoic acid has a molecular weight of 592.88 g/mol, XLogP of 8.91, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-12-[tert-butyl(dimethyl)silyl]oxy-13,13-difluoro-9-[(1R)-1-(oxan-2-yloxy)-3-oxopropyl]heptadecanoic acid is sourced from PubChem (CID 89297497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).