(3R,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6,6-difluoro-1-phenylheptan-3-ol

C21H34F2O2Si — CID 134960091

IUPAC(3R,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6,6-difluoro-1-phenylheptan-3-ol
SMILESC=C[C@H](CC(F)(F)CO[Si](C)(C)C(C)(C)C)[C@H](O)CCc1ccccc1
InChIInChI=1S/C21H34F2O2Si/c1-7-18(19(24)14-13-17-11-9-8-10-12-17)15-21(22,23)16-25-26(5,6)20(2,3)4/h7-12,18-19,24H,1,13-16H2,2-6H3/t18-,19-/m1/s1
InChIKeyLZJNYKQQBPDPTF-RTBURBONSA-N
MW384.58 g/mol
LogP5.83
Rot. Bonds10

About (3R,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6,6-difluoro-1-phenylheptan-3-ol

(3R,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6,6-difluoro-1-phenylheptan-3-ol (PubChem CID 134960091) has the molecular formula C21H34F2O2Si and a molecular weight of 384.58 g/mol. Its IUPAC name is (3R,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6,6-difluoro-1-phenylheptan-3-ol.

Molecular Properties

Compound Name(3R,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6,6-difluoro-1-phenylheptan-3-ol
PubChem CID134960091
Molecular FormulaC21H34F2O2Si
Molecular Weight384.58 g/mol
Exact Mass384.23
IUPAC Name(3R,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6,6-difluoro-1-phenylheptan-3-ol
SMILESC=C[C@H](CC(F)(F)CO[Si](C)(C)C(C)(C)C)[C@H](O)CCc1ccccc1
InChIInChI=1S/C21H34F2O2Si/c1-7-18(19(24)14-13-17-11-9-8-10-12-17)15-21(22,23)16-25-26(5,6)20(2,3)4/h7-12,18-19,24H,1,13-16H2,2-6H3/t18-,19-/m1/s1
InChIKeyLZJNYKQQBPDPTF-RTBURBONSA-N
XLogP5.83
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.58
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6,6-difluoro-1-phenylheptan-3-ol?
The IUPAC name of (3R,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6,6-difluoro-1-phenylheptan-3-ol (CID 134960091) is (3R,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6,6-difluoro-1-phenylheptan-3-ol.
What is the SMILES notation for (3R,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6,6-difluoro-1-phenylheptan-3-ol?
The canonical SMILES for (3R,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6,6-difluoro-1-phenylheptan-3-ol is C=C[C@H](CC(F)(F)CO[Si](C)(C)C(C)(C)C)[C@H](O)CCc1ccccc1.
What is the InChIKey of (3R,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6,6-difluoro-1-phenylheptan-3-ol?
The InChIKey is LZJNYKQQBPDPTF-RTBURBONSA-N. The full InChI is InChI=1S/C21H34F2O2Si/c1-7-18(19(24)14-13-17-11-9-8-10-12-17)15-21(22,23)16-25-26(5,6)20(2,3)4/h7-12,18-19,24H,1,13-16H2,2-6H3/t18-,19-/m1/s1.
What are the key properties of (3R,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6,6-difluoro-1-phenylheptan-3-ol?
(3R,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6,6-difluoro-1-phenylheptan-3-ol has a molecular weight of 384.58 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-6,6-difluoro-1-phenylheptan-3-ol is sourced from PubChem (CID 134960091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).