(2R,3S,4S)-6-(benzenesulfonyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxy-hydroxymethyl]-2H-pyran-3,4-diol

C30H56O9SSi3 — CID 175880988

IUPAC(2R,3S,4S)-6-(benzenesulfonyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxy-hydroxymethyl]-2H-pyran-3,4-diol
SMILESCC(C)(C)[Si](C)(C)OC(O)[C@H]1OC(S(=O)(=O)c2ccccc2)=C[C@](O)(O[Si](C)(C)C(C)(C)C)[C@@]1(O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H56O9SSi3/c1-26(2,3)41(10,11)37-25(31)24-30(33,39-43(14,15)28(7,8)9)29(32,38-42(12,13)27(4,5)6)21-23(36-24)40(34,35)22-19-17-16-18-20-22/h16-21,24-25,31-33H,1-15H3/t24-,25?,29+,30+/m1/s1
InChIKeyPYQQRXWGFYRIDY-MUSKIQRSSA-N
MW677.09 g/mol
LogP6.46
Rot. Bonds9

About (2R,3S,4S)-6-(benzenesulfonyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxy-hydroxymethyl]-2H-pyran-3,4-diol

(2R,3S,4S)-6-(benzenesulfonyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxy-hydroxymethyl]-2H-pyran-3,4-diol (PubChem CID 175880988) has the molecular formula C30H56O9SSi3 and a molecular weight of 677.09 g/mol. Its IUPAC name is (2R,3S,4S)-6-(benzenesulfonyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxy-hydroxymethyl]-2H-pyran-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S)-6-(benzenesulfonyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxy-hydroxymethyl]-2H-pyran-3,4-diol
PubChem CID175880988
Molecular FormulaC30H56O9SSi3
Molecular Weight677.09 g/mol
Exact Mass676.30
IUPAC Name(2R,3S,4S)-6-(benzenesulfonyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxy-hydroxymethyl]-2H-pyran-3,4-diol
SMILESCC(C)(C)[Si](C)(C)OC(O)[C@H]1OC(S(=O)(=O)c2ccccc2)=C[C@](O)(O[Si](C)(C)C(C)(C)C)[C@@]1(O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H56O9SSi3/c1-26(2,3)41(10,11)37-25(31)24-30(33,39-43(14,15)28(7,8)9)29(32,38-42(12,13)27(4,5)6)21-23(36-24)40(34,35)22-19-17-16-18-20-22/h16-21,24-25,31-33H,1-15H3/t24-,25?,29+,30+/m1/s1
InChIKeyPYQQRXWGFYRIDY-MUSKIQRSSA-N
XLogP6.46
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.09
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-6-(benzenesulfonyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxy-hydroxymethyl]-2H-pyran-3,4-diol?
The IUPAC name of (2R,3S,4S)-6-(benzenesulfonyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxy-hydroxymethyl]-2H-pyran-3,4-diol (CID 175880988) is (2R,3S,4S)-6-(benzenesulfonyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxy-hydroxymethyl]-2H-pyran-3,4-diol.
What is the SMILES notation for (2R,3S,4S)-6-(benzenesulfonyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxy-hydroxymethyl]-2H-pyran-3,4-diol?
The canonical SMILES for (2R,3S,4S)-6-(benzenesulfonyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxy-hydroxymethyl]-2H-pyran-3,4-diol is CC(C)(C)[Si](C)(C)OC(O)[C@H]1OC(S(=O)(=O)c2ccccc2)=C[C@](O)(O[Si](C)(C)C(C)(C)C)[C@@]1(O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3S,4S)-6-(benzenesulfonyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxy-hydroxymethyl]-2H-pyran-3,4-diol?
The InChIKey is PYQQRXWGFYRIDY-MUSKIQRSSA-N. The full InChI is InChI=1S/C30H56O9SSi3/c1-26(2,3)41(10,11)37-25(31)24-30(33,39-43(14,15)28(7,8)9)29(32,38-42(12,13)27(4,5)6)21-23(36-24)40(34,35)22-19-17-16-18-20-22/h16-21,24-25,31-33H,1-15H3/t24-,25?,29+,30+/m1/s1.
What are the key properties of (2R,3S,4S)-6-(benzenesulfonyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxy-hydroxymethyl]-2H-pyran-3,4-diol?
(2R,3S,4S)-6-(benzenesulfonyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxy-hydroxymethyl]-2H-pyran-3,4-diol has a molecular weight of 677.09 g/mol, XLogP of 6.46, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-6-(benzenesulfonyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxy-hydroxymethyl]-2H-pyran-3,4-diol is sourced from PubChem (CID 175880988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).