(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-phenylmethoxy-3-(trifluoromethyl)oxolan-2-ol

C19H28F4O4Si — CID 165415809

IUPAC(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-phenylmethoxy-3-(trifluoromethyl)oxolan-2-ol
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1OC(O)[C@](F)(C(F)(F)F)[C@@H]1OCc1ccccc1
InChIInChI=1S/C19H28F4O4Si/c1-17(2,3)28(4,5)26-12-14-15(25-11-13-9-7-6-8-10-13)18(20,16(24)27-14)19(21,22)23/h6-10,14-16,24H,11-12H2,1-5H3/t14-,15-,16?,18+/m1/s1
InChIKeyZLMVLBCBPKKZQE-QYFVKBAZSA-N
MW424.51 g/mol
LogP4.58
Rot. Bonds6

About (3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-phenylmethoxy-3-(trifluoromethyl)oxolan-2-ol

(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-phenylmethoxy-3-(trifluoromethyl)oxolan-2-ol (PubChem CID 165415809) has the molecular formula C19H28F4O4Si and a molecular weight of 424.51 g/mol. Its IUPAC name is (3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-phenylmethoxy-3-(trifluoromethyl)oxolan-2-ol.

Molecular Properties

Compound Name(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-phenylmethoxy-3-(trifluoromethyl)oxolan-2-ol
PubChem CID165415809
Molecular FormulaC19H28F4O4Si
Molecular Weight424.51 g/mol
Exact Mass424.17
IUPAC Name(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-phenylmethoxy-3-(trifluoromethyl)oxolan-2-ol
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1OC(O)[C@](F)(C(F)(F)F)[C@@H]1OCc1ccccc1
InChIInChI=1S/C19H28F4O4Si/c1-17(2,3)28(4,5)26-12-14-15(25-11-13-9-7-6-8-10-13)18(20,16(24)27-14)19(21,22)23/h6-10,14-16,24H,11-12H2,1-5H3/t14-,15-,16?,18+/m1/s1
InChIKeyZLMVLBCBPKKZQE-QYFVKBAZSA-N
XLogP4.58
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzyl beta-D-ribofuranoside
CID 11149145
(5S)-3,3,4,4-tetrafluoro-5-(phenylmethoxymethyl)oxolan-2-ol
CID 134857658
(2R,3R,4S,5S)-4-fluoro-5-methoxy-2-(phenylmethoxymethyl)oxolan-3-ol
CID 11832029
[(2R,3R,4S,5R)-3-fluoro-5-methoxy-4-phenylmethoxyoxolan-2-yl]methanol
CID 13941341
(2R,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutane-1,2-diol
CID 11461711
(2S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutane-1,2-diol
CID 12115895
(2R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutane-1,2-diol
CID 12115896
(5S,9R,10S)-6,6-difluoro-2,2-dimethyl-9-phenylmethoxy-1,3-dioxaspiro[4.5]dec-7-en-10-ol
CID 12156417
Bn(-2)[Tf(-3)][TBDMS(-5)]b-Xylf1Me
CID 13941339
(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluoro-5-(2-phenylethyl)oxolan-2-ol
CID 44222250
(3aS,5S,7S,7aS)-6,6-difluoro-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-7-ol
CID 101958480
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-trifluoroethanol
CID 102116130

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-phenylmethoxy-3-(trifluoromethyl)oxolan-2-ol?
The IUPAC name of (3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-phenylmethoxy-3-(trifluoromethyl)oxolan-2-ol (CID 165415809) is (3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-phenylmethoxy-3-(trifluoromethyl)oxolan-2-ol.
What is the SMILES notation for (3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-phenylmethoxy-3-(trifluoromethyl)oxolan-2-ol?
The canonical SMILES for (3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-phenylmethoxy-3-(trifluoromethyl)oxolan-2-ol is CC(C)(C)[Si](C)(C)OC[C@H]1OC(O)[C@](F)(C(F)(F)F)[C@@H]1OCc1ccccc1.
What is the InChIKey of (3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-phenylmethoxy-3-(trifluoromethyl)oxolan-2-ol?
The InChIKey is ZLMVLBCBPKKZQE-QYFVKBAZSA-N. The full InChI is InChI=1S/C19H28F4O4Si/c1-17(2,3)28(4,5)26-12-14-15(25-11-13-9-7-6-8-10-13)18(20,16(24)27-14)19(21,22)23/h6-10,14-16,24H,11-12H2,1-5H3/t14-,15-,16?,18+/m1/s1.
What are the key properties of (3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-phenylmethoxy-3-(trifluoromethyl)oxolan-2-ol?
(3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-phenylmethoxy-3-(trifluoromethyl)oxolan-2-ol has a molecular weight of 424.51 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-phenylmethoxy-3-(trifluoromethyl)oxolan-2-ol is sourced from PubChem (CID 165415809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).