(2R,3S,4S)-6-(benzenesulfonyl)-3-tert-butylsilyl-2-(tert-butylsilyloxymethyl)-4-tri(propan-2-yl)silyloxy-2H-pyran-3,4-diol

C29H54O7SSi3 — CID 175071529

IUPAC(2R,3S,4S)-6-(benzenesulfonyl)-3-tert-butylsilyl-2-(tert-butylsilyloxymethyl)-4-tri(propan-2-yl)silyloxy-2H-pyran-3,4-diol
SMILESCC(C)[Si](O[C@@]1(O)C=C(S(=O)(=O)c2ccccc2)O[C@H](CO[SiH2]C(C)(C)C)[C@]1(O)[SiH2]C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C29H54O7SSi3/c1-20(2)40(21(3)4,22(5)6)36-28(30)18-25(37(32,33)23-16-14-13-15-17-23)35-24(19-34-39-27(10,11)12)29(28,31)38-26(7,8)9/h13-18,20-22,24,30-31H,19,38-39H2,1-12H3/t24-,28+,29+/m1/s1
InChIKeyGSFIOTZESHAOJI-MHZHKKNFSA-N
MW631.07 g/mol
LogP4.98
Rot. Bonds11

About (2R,3S,4S)-6-(benzenesulfonyl)-3-tert-butylsilyl-2-(tert-butylsilyloxymethyl)-4-tri(propan-2-yl)silyloxy-2H-pyran-3,4-diol

(2R,3S,4S)-6-(benzenesulfonyl)-3-tert-butylsilyl-2-(tert-butylsilyloxymethyl)-4-tri(propan-2-yl)silyloxy-2H-pyran-3,4-diol (PubChem CID 175071529) has the molecular formula C29H54O7SSi3 and a molecular weight of 631.07 g/mol. Its IUPAC name is (2R,3S,4S)-6-(benzenesulfonyl)-3-tert-butylsilyl-2-(tert-butylsilyloxymethyl)-4-tri(propan-2-yl)silyloxy-2H-pyran-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S)-6-(benzenesulfonyl)-3-tert-butylsilyl-2-(tert-butylsilyloxymethyl)-4-tri(propan-2-yl)silyloxy-2H-pyran-3,4-diol
PubChem CID175071529
Molecular FormulaC29H54O7SSi3
Molecular Weight631.07 g/mol
Exact Mass630.29
IUPAC Name(2R,3S,4S)-6-(benzenesulfonyl)-3-tert-butylsilyl-2-(tert-butylsilyloxymethyl)-4-tri(propan-2-yl)silyloxy-2H-pyran-3,4-diol
SMILESCC(C)[Si](O[C@@]1(O)C=C(S(=O)(=O)c2ccccc2)O[C@H](CO[SiH2]C(C)(C)C)[C@]1(O)[SiH2]C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C29H54O7SSi3/c1-20(2)40(21(3)4,22(5)6)36-28(30)18-25(37(32,33)23-16-14-13-15-17-23)35-24(19-34-39-27(10,11)12)29(28,31)38-26(7,8)9/h13-18,20-22,24,30-31H,19,38-39H2,1-12H3/t24-,28+,29+/m1/s1
InChIKeyGSFIOTZESHAOJI-MHZHKKNFSA-N
XLogP4.98
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.07
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-tert-butylsilyl-2-(tert-butylsilyloxymethyl)-4-tri(propan-2-yl)silyloxy-2H-pyran-3,4-diol?
The IUPAC name of (2R,3S,4S)-6-(benzenesulfonyl)-3-tert-butylsilyl-2-(tert-butylsilyloxymethyl)-4-tri(propan-2-yl)silyloxy-2H-pyran-3,4-diol (CID 175071529) is (2R,3S,4S)-6-(benzenesulfonyl)-3-tert-butylsilyl-2-(tert-butylsilyloxymethyl)-4-tri(propan-2-yl)silyloxy-2H-pyran-3,4-diol.
What is the SMILES notation for (2R,3S,4S)-6-(benzenesulfonyl)-3-tert-butylsilyl-2-(tert-butylsilyloxymethyl)-4-tri(propan-2-yl)silyloxy-2H-pyran-3,4-diol?
The canonical SMILES for (2R,3S,4S)-6-(benzenesulfonyl)-3-tert-butylsilyl-2-(tert-butylsilyloxymethyl)-4-tri(propan-2-yl)silyloxy-2H-pyran-3,4-diol is CC(C)[Si](O[C@@]1(O)C=C(S(=O)(=O)c2ccccc2)O[C@H](CO[SiH2]C(C)(C)C)[C@]1(O)[SiH2]C(C)(C)C)(C(C)C)C(C)C.
What is the InChIKey of (2R,3S,4S)-6-(benzenesulfonyl)-3-tert-butylsilyl-2-(tert-butylsilyloxymethyl)-4-tri(propan-2-yl)silyloxy-2H-pyran-3,4-diol?
The InChIKey is GSFIOTZESHAOJI-MHZHKKNFSA-N. The full InChI is InChI=1S/C29H54O7SSi3/c1-20(2)40(21(3)4,22(5)6)36-28(30)18-25(37(32,33)23-16-14-13-15-17-23)35-24(19-34-39-27(10,11)12)29(28,31)38-26(7,8)9/h13-18,20-22,24,30-31H,19,38-39H2,1-12H3/t24-,28+,29+/m1/s1.
What are the key properties of (2R,3S,4S)-6-(benzenesulfonyl)-3-tert-butylsilyl-2-(tert-butylsilyloxymethyl)-4-tri(propan-2-yl)silyloxy-2H-pyran-3,4-diol?
(2R,3S,4S)-6-(benzenesulfonyl)-3-tert-butylsilyl-2-(tert-butylsilyloxymethyl)-4-tri(propan-2-yl)silyloxy-2H-pyran-3,4-diol has a molecular weight of 631.07 g/mol, XLogP of 4.98, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-6-(benzenesulfonyl)-3-tert-butylsilyl-2-(tert-butylsilyloxymethyl)-4-tri(propan-2-yl)silyloxy-2H-pyran-3,4-diol is sourced from PubChem (CID 175071529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).