tert-butyl-diphenyl-[(2R,3S)-4-[(2R,3S)-3-(phenylsulfanylmethyl)oxiran-2-yl]-2,3-bis(trimethylsilyloxy)butoxy]silane

C35H52O4SSi3 — CID 11204548

IUPACtert-butyl-diphenyl-[(2R,3S)-4-[(2R,3S)-3-(phenylsulfanylmethyl)oxiran-2-yl]-2,3-bis(trimethylsilyloxy)butoxy]silane
SMILESCC(C)(C)[Si](OC[C@@H](O[Si](C)(C)C)[C@H](C[C@H]1O[C@@H]1CSc1ccccc1)O[Si](C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H52O4SSi3/c1-35(2,3)43(29-21-15-11-16-22-29,30-23-17-12-18-24-30)36-26-33(39-42(7,8)9)32(38-41(4,5)6)25-31-34(37-31)27-40-28-19-13-10-14-20-28/h10-24,31-34H,25-27H2,1-9H3/t31-,32+,33-,34-/m1/s1
InChIKeyFAUFEAUGOQQLCM-KMKAFXEASA-N
MW653.12 g/mol
LogP7.95
Rot. Bonds15

About tert-butyl-diphenyl-[(2R,3S)-4-[(2R,3S)-3-(phenylsulfanylmethyl)oxiran-2-yl]-2,3-bis(trimethylsilyloxy)butoxy]silane

tert-butyl-diphenyl-[(2R,3S)-4-[(2R,3S)-3-(phenylsulfanylmethyl)oxiran-2-yl]-2,3-bis(trimethylsilyloxy)butoxy]silane (PubChem CID 11204548) has the molecular formula C35H52O4SSi3 and a molecular weight of 653.12 g/mol. Its IUPAC name is tert-butyl-diphenyl-[(2R,3S)-4-[(2R,3S)-3-(phenylsulfanylmethyl)oxiran-2-yl]-2,3-bis(trimethylsilyloxy)butoxy]silane.

Molecular Properties

Compound Nametert-butyl-diphenyl-[(2R,3S)-4-[(2R,3S)-3-(phenylsulfanylmethyl)oxiran-2-yl]-2,3-bis(trimethylsilyloxy)butoxy]silane
PubChem CID11204548
Molecular FormulaC35H52O4SSi3
Molecular Weight653.12 g/mol
Exact Mass652.29
IUPAC Nametert-butyl-diphenyl-[(2R,3S)-4-[(2R,3S)-3-(phenylsulfanylmethyl)oxiran-2-yl]-2,3-bis(trimethylsilyloxy)butoxy]silane
SMILESCC(C)(C)[Si](OC[C@@H](O[Si](C)(C)C)[C@H](C[C@H]1O[C@@H]1CSc1ccccc1)O[Si](C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H52O4SSi3/c1-35(2,3)43(29-21-15-11-16-22-29,30-23-17-12-18-24-30)36-26-33(39-42(7,8)9)32(38-41(4,5)6)25-31-34(37-31)27-40-28-19-13-10-14-20-28/h10-24,31-34H,25-27H2,1-9H3/t31-,32+,33-,34-/m1/s1
InChIKeyFAUFEAUGOQQLCM-KMKAFXEASA-N
XLogP7.95
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.12
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

PhS(-2d)[TBDMS(-3)][TBDPS(-6)]Glc1F4Me
CID 134936699
phenyl 6-O-(tert-butyldiphenylsilyl)-1-thio-beta-D-glucopyranoside
CID 14991429
[(2S,3R)-3-(benzenesulfonyl)-3-[[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl]oxiran-2-yl]methoxy-tert-butyl-diphenylsilane
CID 11735083
[2-(benzenesulfonyl)-3-[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-trimethylsilane
CID 21681678
TBDMS(-3)[TBDPS(-6)]Man4Me(a)-SPh
CID 134876225
[(3S,4R,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-phenylsulfanyloxan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 135022445
[(3S,4R,6S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-phenylsulfanyloxan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 135022447
[(3R,4R,6R)-3-[(2R,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]sulfanyl-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 135022720
[(3R,4R,6R)-3-[(2S,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]sulfanyl-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 135022723
TBDMS(-2)[TBDMS(-3)][TBDMS(-4)]6-deoxy-Hex-SPh
CID 164668714
[(4S)-2-phenylsulfanyl-3,5-bis[tri(propan-2-yl)silyloxy]-6-[tri(propan-2-yl)silyloxymethyl]oxan-4-yl]oxy-tri(propan-2-yl)silane
CID 164668924
[(1S)-1-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]butoxy]-tert-butyl-diphenylsilane
CID 15935882

Frequently Asked Questions

What is the IUPAC name of tert-butyl-diphenyl-[(2R,3S)-4-[(2R,3S)-3-(phenylsulfanylmethyl)oxiran-2-yl]-2,3-bis(trimethylsilyloxy)butoxy]silane?
The IUPAC name of tert-butyl-diphenyl-[(2R,3S)-4-[(2R,3S)-3-(phenylsulfanylmethyl)oxiran-2-yl]-2,3-bis(trimethylsilyloxy)butoxy]silane (CID 11204548) is tert-butyl-diphenyl-[(2R,3S)-4-[(2R,3S)-3-(phenylsulfanylmethyl)oxiran-2-yl]-2,3-bis(trimethylsilyloxy)butoxy]silane.
What is the SMILES notation for tert-butyl-diphenyl-[(2R,3S)-4-[(2R,3S)-3-(phenylsulfanylmethyl)oxiran-2-yl]-2,3-bis(trimethylsilyloxy)butoxy]silane?
The canonical SMILES for tert-butyl-diphenyl-[(2R,3S)-4-[(2R,3S)-3-(phenylsulfanylmethyl)oxiran-2-yl]-2,3-bis(trimethylsilyloxy)butoxy]silane is CC(C)(C)[Si](OC[C@@H](O[Si](C)(C)C)[C@H](C[C@H]1O[C@@H]1CSc1ccccc1)O[Si](C)(C)C)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl-diphenyl-[(2R,3S)-4-[(2R,3S)-3-(phenylsulfanylmethyl)oxiran-2-yl]-2,3-bis(trimethylsilyloxy)butoxy]silane?
The InChIKey is FAUFEAUGOQQLCM-KMKAFXEASA-N. The full InChI is InChI=1S/C35H52O4SSi3/c1-35(2,3)43(29-21-15-11-16-22-29,30-23-17-12-18-24-30)36-26-33(39-42(7,8)9)32(38-41(4,5)6)25-31-34(37-31)27-40-28-19-13-10-14-20-28/h10-24,31-34H,25-27H2,1-9H3/t31-,32+,33-,34-/m1/s1.
What are the key properties of tert-butyl-diphenyl-[(2R,3S)-4-[(2R,3S)-3-(phenylsulfanylmethyl)oxiran-2-yl]-2,3-bis(trimethylsilyloxy)butoxy]silane?
tert-butyl-diphenyl-[(2R,3S)-4-[(2R,3S)-3-(phenylsulfanylmethyl)oxiran-2-yl]-2,3-bis(trimethylsilyloxy)butoxy]silane has a molecular weight of 653.12 g/mol, XLogP of 7.95, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-diphenyl-[(2R,3S)-4-[(2R,3S)-3-(phenylsulfanylmethyl)oxiran-2-yl]-2,3-bis(trimethylsilyloxy)butoxy]silane is sourced from PubChem (CID 11204548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).