(4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1'-phenylmethoxy-5-trimethylsilyloxyspiro[4,5-dihydro-1-benzofuran-6,4'-azetidine]-2,2'-dione

C26H37NO6Si2 — CID 58668377

IUPAC(4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1'-phenylmethoxy-5-trimethylsilyloxyspiro[4,5-dihydro-1-benzofuran-6,4'-azetidine]-2,2'-dione
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C2=CC(=O)OC2=C[C@]2(CC(=O)N2OCc2ccccc2)[C@@H]1O[Si](C)(C)C
InChIInChI=1S/C26H37NO6Si2/c1-25(2,3)35(7,8)32-23-19-14-22(29)31-20(19)15-26(24(23)33-34(4,5)6)16-21(28)27(26)30-17-18-12-10-9-11-13-18/h9-15,23-24H,16-17H2,1-8H3/t23-,24-,26+/m1/s1
InChIKeyHWSWJVBVDUMPQV-MZKUHISZSA-N
MW515.76 g/mol
LogP5.08
Rot. Bonds7

About (4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1'-phenylmethoxy-5-trimethylsilyloxyspiro[4,5-dihydro-1-benzofuran-6,4'-azetidine]-2,2'-dione

(4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1'-phenylmethoxy-5-trimethylsilyloxyspiro[4,5-dihydro-1-benzofuran-6,4'-azetidine]-2,2'-dione (PubChem CID 58668377) has the molecular formula C26H37NO6Si2 and a molecular weight of 515.76 g/mol. Its IUPAC name is (4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1'-phenylmethoxy-5-trimethylsilyloxyspiro[4,5-dihydro-1-benzofuran-6,4'-azetidine]-2,2'-dione.

Molecular Properties

Compound Name(4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1'-phenylmethoxy-5-trimethylsilyloxyspiro[4,5-dihydro-1-benzofuran-6,4'-azetidine]-2,2'-dione
PubChem CID58668377
Molecular FormulaC26H37NO6Si2
Molecular Weight515.76 g/mol
Exact Mass515.22
IUPAC Name(4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1'-phenylmethoxy-5-trimethylsilyloxyspiro[4,5-dihydro-1-benzofuran-6,4'-azetidine]-2,2'-dione
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C2=CC(=O)OC2=C[C@]2(CC(=O)N2OCc2ccccc2)[C@@H]1O[Si](C)(C)C
InChIInChI=1S/C26H37NO6Si2/c1-25(2,3)35(7,8)32-23-19-14-22(29)31-20(19)15-26(24(23)33-34(4,5)6)16-21(28)27(26)30-17-18-12-10-9-11-13-18/h9-15,23-24H,16-17H2,1-8H3/t23-,24-,26+/m1/s1
InChIKeyHWSWJVBVDUMPQV-MZKUHISZSA-N
XLogP5.08
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.76
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1'-phenylmethoxy-5-trimethylsilyloxyspiro[4,5-dihydro-1-benzofuran-6,4'-azetidine]-2,2'-dione?
The IUPAC name of (4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1'-phenylmethoxy-5-trimethylsilyloxyspiro[4,5-dihydro-1-benzofuran-6,4'-azetidine]-2,2'-dione (CID 58668377) is (4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1'-phenylmethoxy-5-trimethylsilyloxyspiro[4,5-dihydro-1-benzofuran-6,4'-azetidine]-2,2'-dione.
What is the SMILES notation for (4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1'-phenylmethoxy-5-trimethylsilyloxyspiro[4,5-dihydro-1-benzofuran-6,4'-azetidine]-2,2'-dione?
The canonical SMILES for (4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1'-phenylmethoxy-5-trimethylsilyloxyspiro[4,5-dihydro-1-benzofuran-6,4'-azetidine]-2,2'-dione is CC(C)(C)[Si](C)(C)O[C@@H]1C2=CC(=O)OC2=C[C@]2(CC(=O)N2OCc2ccccc2)[C@@H]1O[Si](C)(C)C.
What is the InChIKey of (4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1'-phenylmethoxy-5-trimethylsilyloxyspiro[4,5-dihydro-1-benzofuran-6,4'-azetidine]-2,2'-dione?
The InChIKey is HWSWJVBVDUMPQV-MZKUHISZSA-N. The full InChI is InChI=1S/C26H37NO6Si2/c1-25(2,3)35(7,8)32-23-19-14-22(29)31-20(19)15-26(24(23)33-34(4,5)6)16-21(28)27(26)30-17-18-12-10-9-11-13-18/h9-15,23-24H,16-17H2,1-8H3/t23-,24-,26+/m1/s1.
What are the key properties of (4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1'-phenylmethoxy-5-trimethylsilyloxyspiro[4,5-dihydro-1-benzofuran-6,4'-azetidine]-2,2'-dione?
(4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1'-phenylmethoxy-5-trimethylsilyloxyspiro[4,5-dihydro-1-benzofuran-6,4'-azetidine]-2,2'-dione has a molecular weight of 515.76 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1'-phenylmethoxy-5-trimethylsilyloxyspiro[4,5-dihydro-1-benzofuran-6,4'-azetidine]-2,2'-dione is sourced from PubChem (CID 58668377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).