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

C24H41BNO6P2SSi+ — CID 89385036

IUPAC2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(phosphanyloxymethyl)-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(COP)n3)O2)O[C@@H](CCOB=[P+]=S)C1
InChIInChI=1S/C24H41BNO6P2SSi/c1-16-9-17(7-8-28-25-34-35)30-18(10-16)11-19-12-20(32-36(5,6)24(2,3)4)13-22(31-19)21-14-27-23(26-21)15-29-33/h14,17-20,22H,1,7-13,15,33H2,2-6H3/q+1/t17-,18+,19+,20+,22+/m0/s1
InChIKeyHXOIWUSPTOXFCX-SXEONFLVSA-N
MW572.51 g/mol
LogP6.43
Rot. Bonds11

About 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(phosphanyloxymethyl)-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-(phosphanyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium (PubChem CID 89385036) has the molecular formula C24H41BNO6P2SSi+ and a molecular weight of 572.51 g/mol. Its IUPAC name is 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(phosphanyloxymethyl)-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-(phosphanyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium
PubChem CID89385036
Molecular FormulaC24H41BNO6P2SSi+
Molecular Weight572.51 g/mol
Exact Mass572.20
IUPAC Name2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(phosphanyloxymethyl)-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(COP)n3)O2)O[C@@H](CCOB=[P+]=S)C1
InChIInChI=1S/C24H41BNO6P2SSi/c1-16-9-17(7-8-28-25-34-35)30-18(10-16)11-19-12-20(32-36(5,6)24(2,3)4)13-22(31-19)21-14-27-23(26-21)15-29-33/h14,17-20,22H,1,7-13,15,33H2,2-6H3/q+1/t17-,18+,19+,20+,22+/m0/s1
InChIKeyHXOIWUSPTOXFCX-SXEONFLVSA-N
XLogP6.43
TPSA72.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.51
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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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-(phosphanyloxymethyl)-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-(phosphanyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium (CID 89385036) is 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(phosphanyloxymethyl)-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-(phosphanyloxymethyl)-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-(phosphanyloxymethyl)-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(COP)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-(phosphanyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium?
The InChIKey is HXOIWUSPTOXFCX-SXEONFLVSA-N. The full InChI is InChI=1S/C24H41BNO6P2SSi/c1-16-9-17(7-8-28-25-34-35)30-18(10-16)11-19-12-20(32-36(5,6)24(2,3)4)13-22(31-19)21-14-27-23(26-21)15-29-33/h14,17-20,22H,1,7-13,15,33H2,2-6H3/q+1/t17-,18+,19+,20+,22+/m0/s1.
What are the key properties of 2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(phosphanyloxymethyl)-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-(phosphanyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium has a molecular weight of 572.51 g/mol, XLogP of 6.43, 11 rotatable bonds, 0 hydrogen bond donors, and 8 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-(phosphanyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium is sourced from PubChem (CID 89385036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).