2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium

C25H42BNO8PS2Si+ — CID 89384876

IUPAC2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium
SMILESC=C1C[C@H](C[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](c3coc(COS(C)(=O)=O)n3)O2)O[C@@H](CCOB=[P+]=S)C1
InChIInChI=1S/C25H42BNO8PS2Si/c1-17-10-18(8-9-31-26-36-37)33-19(11-17)12-20-13-21(35-39(6,7)25(2,3)4)14-23(34-20)22-15-30-24(27-22)16-32-38(5,28)29/h15,18-21,23H,1,8-14,16H2,2-7H3/q+1/t18-,19+,20+,21+,23+/m0/s1
InChIKeyKVOQLDARCFKENB-QBRBXANFSA-N
MW618.62 g/mol
LogP5.60
Rot. Bonds12

About 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium

2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium (PubChem CID 89384876) has the molecular formula C25H42BNO8PS2Si+ and a molecular weight of 618.62 g/mol. Its IUPAC name is 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium.

Molecular Properties

Compound Name2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium
PubChem CID89384876
Molecular FormulaC25H42BNO8PS2Si+
Molecular Weight618.62 g/mol
Exact Mass618.19
IUPAC Name2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium
SMILESC=C1C[C@H](C[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](c3coc(COS(C)(=O)=O)n3)O2)O[C@@H](CCOB=[P+]=S)C1
InChIInChI=1S/C25H42BNO8PS2Si/c1-17-10-18(8-9-31-26-36-37)33-19(11-17)12-20-13-21(35-39(6,7)25(2,3)4)14-23(34-20)22-15-30-24(27-22)16-32-38(5,28)29/h15,18-21,23H,1,8-14,16H2,2-7H3/q+1/t18-,19+,20+,21+,23+/m0/s1
InChIKeyKVOQLDARCFKENB-QBRBXANFSA-N
XLogP5.60
TPSA106.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.62
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium?
The IUPAC name of 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium (CID 89384876) is 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium.
What is the SMILES notation for 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium?
The canonical SMILES for 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium is C=C1C[C@H](C[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](c3coc(COS(C)(=O)=O)n3)O2)O[C@@H](CCOB=[P+]=S)C1.
What is the InChIKey of 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium?
The InChIKey is KVOQLDARCFKENB-QBRBXANFSA-N. The full InChI is InChI=1S/C25H42BNO8PS2Si/c1-17-10-18(8-9-31-26-36-37)33-19(11-17)12-20-13-21(35-39(6,7)25(2,3)4)14-23(34-20)22-15-30-24(27-22)16-32-38(5,28)29/h15,18-21,23H,1,8-14,16H2,2-7H3/q+1/t18-,19+,20+,21+,23+/m0/s1.
What are the key properties of 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium?
2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium has a molecular weight of 618.62 g/mol, XLogP of 5.60, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium is sourced from PubChem (CID 89384876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).