[(2R,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate

C32H60O6SSi3 — CID 134878426

IUPAC[(2R,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(Sc2ccccc2)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H60O6SSi3/c1-23(33)35-26-25(22-34-40(11,12)30(2,3)4)36-29(39-24-20-18-17-19-21-24)28(38-42(15,16)32(8,9)10)27(26)37-41(13,14)31(5,6)7/h17-21,25-29H,22H2,1-16H3/t25-,26-,27+,28-,29?/m1/s1
InChIKeyKYUQQZGRSOYUJU-XSXASNHFSA-N
MW657.15 g/mol
LogP9.24
Rot. Bonds10

About [(2R,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate

[(2R,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate (PubChem CID 134878426) has the molecular formula C32H60O6SSi3 and a molecular weight of 657.15 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate
PubChem CID134878426
Molecular FormulaC32H60O6SSi3
Molecular Weight657.15 g/mol
Exact Mass656.34
IUPAC Name[(2R,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(Sc2ccccc2)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H60O6SSi3/c1-23(33)35-26-25(22-34-40(11,12)30(2,3)4)36-29(39-24-20-18-17-19-21-24)28(38-42(15,16)32(8,9)10)27(26)37-41(13,14)31(5,6)7/h17-21,25-29H,22H2,1-16H3/t25-,26-,27+,28-,29?/m1/s1
InChIKeyKYUQQZGRSOYUJU-XSXASNHFSA-N
XLogP9.24
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.15
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

alpha-D-Glucopyranoside, phenyl 1-thio-, tetraacetate
CID 279081
Npc265687
CID 6364823
[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 101433829
Phenyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-galactopyranoside
CID 10950254
PhS(-2d)[TBDMS(-3)][TBDPS(-6)]Glc1F4Me
CID 134936699
(2R,3R,4S,5R,6R)-2-(Acetoxymethyl)-6-(phenylthio)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 2728905
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl] acetate
CID 10451655
1-deoxy-1-(phenylsulfinyl)-2,3,4,6-tetra-O-pivaloyl-beta-D-galactopyranose
CID 10865083
Phenyl 2,3,4,6-Tetra-O-acetyl-1-thio-|A-D-mannopyranoside
CID 10993883
Phenyl 2,3,4-tri-O-acetyl-a-L-thiorhamnopyranoside
CID 11188229
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 11247665
[6-(Benzenesulfinyl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 14410153

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate (CID 134878426) is [(2R,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(Sc2ccccc2)O[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate?
The InChIKey is KYUQQZGRSOYUJU-XSXASNHFSA-N. The full InChI is InChI=1S/C32H60O6SSi3/c1-23(33)35-26-25(22-34-40(11,12)30(2,3)4)36-29(39-24-20-18-17-19-21-24)28(38-42(15,16)32(8,9)10)27(26)37-41(13,14)31(5,6)7/h17-21,25-29H,22H2,1-16H3/t25-,26-,27+,28-,29?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate?
[(2R,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate has a molecular weight of 657.15 g/mol, XLogP of 9.24, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate is sourced from PubChem (CID 134878426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).