[(1R,2R,3R,4R)-3-[(R)-[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]-(imidazole-1-carbothioyloxy)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate

C31H45FN2O5SSi — CID 90781374

IUPAC[(1R,2R,3R,4R)-3-[(R)-[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]-(imidazole-1-carbothioyloxy)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@@H]([C@@H](OC(=S)n2ccnc2)c2cc(F)ccc2CCCO[Si](C)(C)C(C)(C)C(C)C)[C@H]2CC[C@H]1O2
InChIInChI=1S/C31H45FN2O5SSi/c1-20(2)31(4,5)41(6,7)37-16-8-9-22-10-11-23(32)17-24(22)29(39-30(40)34-15-14-33-19-34)28-25(18-36-21(3)35)26-12-13-27(28)38-26/h10-11,14-15,17,19-20,25-29H,8-9,12-13,16,18H2,1-7H3/t25-,26-,27-,28-,29+/m1/s1
InChIKeyNQHZTPFKMSLZOD-JPHCZMGXSA-N
MW604.86 g/mol
LogP6.86
Rot. Bonds12

About [(1R,2R,3R,4R)-3-[(R)-[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]-(imidazole-1-carbothioyloxy)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate

[(1R,2R,3R,4R)-3-[(R)-[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]-(imidazole-1-carbothioyloxy)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate (PubChem CID 90781374) has the molecular formula C31H45FN2O5SSi and a molecular weight of 604.86 g/mol. Its IUPAC name is [(1R,2R,3R,4R)-3-[(R)-[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]-(imidazole-1-carbothioyloxy)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,3R,4R)-3-[(R)-[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]-(imidazole-1-carbothioyloxy)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate
PubChem CID90781374
Molecular FormulaC31H45FN2O5SSi
Molecular Weight604.86 g/mol
Exact Mass604.28
IUPAC Name[(1R,2R,3R,4R)-3-[(R)-[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]-(imidazole-1-carbothioyloxy)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@@H]([C@@H](OC(=S)n2ccnc2)c2cc(F)ccc2CCCO[Si](C)(C)C(C)(C)C(C)C)[C@H]2CC[C@H]1O2
InChIInChI=1S/C31H45FN2O5SSi/c1-20(2)31(4,5)41(6,7)37-16-8-9-22-10-11-23(32)17-24(22)29(39-30(40)34-15-14-33-19-34)28-25(18-36-21(3)35)26-12-13-27(28)38-26/h10-11,14-15,17,19-20,25-29H,8-9,12-13,16,18H2,1-7H3/t25-,26-,27-,28-,29+/m1/s1
InChIKeyNQHZTPFKMSLZOD-JPHCZMGXSA-N
XLogP6.86
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.86
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,4R)-3-[(R)-[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]-(imidazole-1-carbothioyloxy)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4R)-3-[(R)-[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]-(imidazole-1-carbothioyloxy)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate?
The IUPAC name of [(1R,2R,3R,4R)-3-[(R)-[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]-(imidazole-1-carbothioyloxy)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate (CID 90781374) is [(1R,2R,3R,4R)-3-[(R)-[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]-(imidazole-1-carbothioyloxy)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate.
What is the SMILES notation for [(1R,2R,3R,4R)-3-[(R)-[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]-(imidazole-1-carbothioyloxy)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate?
The canonical SMILES for [(1R,2R,3R,4R)-3-[(R)-[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]-(imidazole-1-carbothioyloxy)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate is CC(=O)OC[C@H]1[C@@H]([C@@H](OC(=S)n2ccnc2)c2cc(F)ccc2CCCO[Si](C)(C)C(C)(C)C(C)C)[C@H]2CC[C@H]1O2.
What is the InChIKey of [(1R,2R,3R,4R)-3-[(R)-[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]-(imidazole-1-carbothioyloxy)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate?
The InChIKey is NQHZTPFKMSLZOD-JPHCZMGXSA-N. The full InChI is InChI=1S/C31H45FN2O5SSi/c1-20(2)31(4,5)41(6,7)37-16-8-9-22-10-11-23(32)17-24(22)29(39-30(40)34-15-14-33-19-34)28-25(18-36-21(3)35)26-12-13-27(28)38-26/h10-11,14-15,17,19-20,25-29H,8-9,12-13,16,18H2,1-7H3/t25-,26-,27-,28-,29+/m1/s1.
What are the key properties of [(1R,2R,3R,4R)-3-[(R)-[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]-(imidazole-1-carbothioyloxy)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate?
[(1R,2R,3R,4R)-3-[(R)-[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]-(imidazole-1-carbothioyloxy)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate has a molecular weight of 604.86 g/mol, XLogP of 6.86, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4R)-3-[(R)-[2-[3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropyl]-5-fluorophenyl]-(imidazole-1-carbothioyloxy)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate is sourced from PubChem (CID 90781374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).