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]ethoxy-phosphanylborinothioic acid;2-[(2R,3R,4S,5R,6R)-6-[(E)-1-iodoprop-1-en-2-yl]-3,4,5-trimethyloxan-2-yl]acetaldehyde

C38H66BINO10PS2Si — CID 91446101

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]ethoxy-phosphanylborinothioic acid;2-[(2R,3R,4S,5R,6R)-6-[(E)-1-iodoprop-1-en-2-yl]-3,4,5-trimethyloxan-2-yl]acetaldehyde
SMILESC/C(=C\I)[C@@H]1O[C@H](CC=O)[C@H](C)[C@H](C)[C@H]1C.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
InChIInChI=1S/C25H45BNO8PS2Si.C13H21IO2/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;1-8(7-14)13-11(4)9(2)10(3)12(16-13)5-6-15/h15,18-21,23,37H,1,8-14,16,36H2,2-7H3;6-7,9-13H,5H2,1-4H3/b;8-7+/t18-,19+,20+,21+,23+;9-,10+,11+,12+,13-/m00/s1
InChIKeyNNBKXEBFNULGFZ-VGSRHHCJSA-N
MW957.85 g/mol
LogP9.04
Rot. Bonds15

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]ethoxy-phosphanylborinothioic acid;2-[(2R,3R,4S,5R,6R)-6-[(E)-1-iodoprop-1-en-2-yl]-3,4,5-trimethyloxan-2-yl]acetaldehyde

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]ethoxy-phosphanylborinothioic acid;2-[(2R,3R,4S,5R,6R)-6-[(E)-1-iodoprop-1-en-2-yl]-3,4,5-trimethyloxan-2-yl]acetaldehyde (PubChem CID 91446101) has the molecular formula C38H66BINO10PS2Si and a molecular weight of 957.85 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]ethoxy-phosphanylborinothioic acid;2-[(2R,3R,4S,5R,6R)-6-[(E)-1-iodoprop-1-en-2-yl]-3,4,5-trimethyloxan-2-yl]acetaldehyde.

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]ethoxy-phosphanylborinothioic acid;2-[(2R,3R,4S,5R,6R)-6-[(E)-1-iodoprop-1-en-2-yl]-3,4,5-trimethyloxan-2-yl]acetaldehyde
PubChem CID91446101
Molecular FormulaC38H66BINO10PS2Si
Molecular Weight957.85 g/mol
Exact Mass957.28
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]ethoxy-phosphanylborinothioic acid;2-[(2R,3R,4S,5R,6R)-6-[(E)-1-iodoprop-1-en-2-yl]-3,4,5-trimethyloxan-2-yl]acetaldehyde
SMILESC/C(=C\I)[C@@H]1O[C@H](CC=O)[C@H](C)[C@H](C)[C@H]1C.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
InChIInChI=1S/C25H45BNO8PS2Si.C13H21IO2/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;1-8(7-14)13-11(4)9(2)10(3)12(16-13)5-6-15/h15,18-21,23,37H,1,8-14,16,36H2,2-7H3;6-7,9-13H,5H2,1-4H3/b;8-7+/t18-,19+,20+,21+,23+;9-,10+,11+,12+,13-/m00/s1
InChIKeyNNBKXEBFNULGFZ-VGSRHHCJSA-N
XLogP9.04
TPSA132.62 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.85
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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]ethoxy-phosphanylborinothioic acid;2-[(2R,3R,4S,5R,6R)-6-[(E)-1-iodoprop-1-en-2-yl]-3,4,5-trimethyloxan-2-yl]acetaldehyde with MolForge

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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]ethoxy-phosphanylborinothioic acid;2-[(2R,3R,4S,5R,6R)-6-[(E)-1-iodoprop-1-en-2-yl]-3,4,5-trimethyloxan-2-yl]acetaldehyde?
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]ethoxy-phosphanylborinothioic acid;2-[(2R,3R,4S,5R,6R)-6-[(E)-1-iodoprop-1-en-2-yl]-3,4,5-trimethyloxan-2-yl]acetaldehyde (CID 91446101) 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]ethoxy-phosphanylborinothioic acid;2-[(2R,3R,4S,5R,6R)-6-[(E)-1-iodoprop-1-en-2-yl]-3,4,5-trimethyloxan-2-yl]acetaldehyde.
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]ethoxy-phosphanylborinothioic acid;2-[(2R,3R,4S,5R,6R)-6-[(E)-1-iodoprop-1-en-2-yl]-3,4,5-trimethyloxan-2-yl]acetaldehyde?
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]ethoxy-phosphanylborinothioic acid;2-[(2R,3R,4S,5R,6R)-6-[(E)-1-iodoprop-1-en-2-yl]-3,4,5-trimethyloxan-2-yl]acetaldehyde is C/C(=C\I)[C@@H]1O[C@H](CC=O)[C@H](C)[C@H](C)[C@H]1C.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]ethoxy-phosphanylborinothioic acid;2-[(2R,3R,4S,5R,6R)-6-[(E)-1-iodoprop-1-en-2-yl]-3,4,5-trimethyloxan-2-yl]acetaldehyde?
The InChIKey is NNBKXEBFNULGFZ-VGSRHHCJSA-N. The full InChI is InChI=1S/C25H45BNO8PS2Si.C13H21IO2/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;1-8(7-14)13-11(4)9(2)10(3)12(16-13)5-6-15/h15,18-21,23,37H,1,8-14,16,36H2,2-7H3;6-7,9-13H,5H2,1-4H3/b;8-7+/t18-,19+,20+,21+,23+;9-,10+,11+,12+,13-/m00/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]ethoxy-phosphanylborinothioic acid;2-[(2R,3R,4S,5R,6R)-6-[(E)-1-iodoprop-1-en-2-yl]-3,4,5-trimethyloxan-2-yl]acetaldehyde?
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]ethoxy-phosphanylborinothioic acid;2-[(2R,3R,4S,5R,6R)-6-[(E)-1-iodoprop-1-en-2-yl]-3,4,5-trimethyloxan-2-yl]acetaldehyde has a molecular weight of 957.85 g/mol, XLogP of 9.04, 15 rotatable bonds, 1 hydrogen bond donors, and 12 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]ethoxy-phosphanylborinothioic acid;2-[(2R,3R,4S,5R,6R)-6-[(E)-1-iodoprop-1-en-2-yl]-3,4,5-trimethyloxan-2-yl]acetaldehyde is sourced from PubChem (CID 91446101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).