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

C30H58O4SSi3 — CID 135022447

IUPAC[(3S,4R,6S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-phenylsulfanyloxan-2-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCC1O[C@@H](Sc2ccccc2)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H58O4SSi3/c1-28(2,3)36(10,11)31-22-25-27(34-38(14,15)30(7,8)9)24(33-37(12,13)29(4,5)6)21-26(32-25)35-23-19-17-16-18-20-23/h16-20,24-27H,21-22H2,1-15H3/t24-,25?,26+,27-/m1/s1
InChIKeyASCQVNZHFSEURR-VSYPSCETSA-N
MW599.12 g/mol
LogP9.70
Rot. Bonds9

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

[(3S,4R,6S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-phenylsulfanyloxan-2-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 135022447) has the molecular formula C30H58O4SSi3 and a molecular weight of 599.12 g/mol. Its IUPAC name is [(3S,4R,6S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-phenylsulfanyloxan-2-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3S,4R,6S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-phenylsulfanyloxan-2-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID135022447
Molecular FormulaC30H58O4SSi3
Molecular Weight599.12 g/mol
Exact Mass598.34
IUPAC Name[(3S,4R,6S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-phenylsulfanyloxan-2-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCC1O[C@@H](Sc2ccccc2)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H58O4SSi3/c1-28(2,3)36(10,11)31-22-25-27(34-38(14,15)30(7,8)9)24(33-37(12,13)29(4,5)6)21-26(32-25)35-23-19-17-16-18-20-23/h16-20,24-27H,21-22H2,1-15H3/t24-,25?,26+,27-/m1/s1
InChIKeyASCQVNZHFSEURR-VSYPSCETSA-N
XLogP9.70
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.12
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-phenylsulfanyloxan-2-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3S,4R,6S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-phenylsulfanyloxan-2-yl]methoxy-tert-butyl-dimethylsilane (CID 135022447) is [(3S,4R,6S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-phenylsulfanyloxan-2-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3S,4R,6S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-phenylsulfanyloxan-2-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3S,4R,6S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-phenylsulfanyloxan-2-yl]methoxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OCC1O[C@@H](Sc2ccccc2)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3S,4R,6S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-phenylsulfanyloxan-2-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is ASCQVNZHFSEURR-VSYPSCETSA-N. The full InChI is InChI=1S/C30H58O4SSi3/c1-28(2,3)36(10,11)31-22-25-27(34-38(14,15)30(7,8)9)24(33-37(12,13)29(4,5)6)21-26(32-25)35-23-19-17-16-18-20-23/h16-20,24-27H,21-22H2,1-15H3/t24-,25?,26+,27-/m1/s1.
What are the key properties of [(3S,4R,6S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-phenylsulfanyloxan-2-yl]methoxy-tert-butyl-dimethylsilane?
[(3S,4R,6S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-phenylsulfanyloxan-2-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 599.12 g/mol, XLogP of 9.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-phenylsulfanyloxan-2-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 135022447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).