(5aS,6R,9aS)-8-bromo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-6,4'-azetidine]-2',9-dione

C27H40BrNO6Si2 — CID 67127526

IUPAC(5aS,6R,9aS)-8-bromo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-6,4'-azetidine]-2',9-dione
SMILESCC(C)[Si]1(C(C)C)O[C@@H]2C(=O)C(Br)=C[C@]3(CC(=O)N3OCc3ccccc3)[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C27H40BrNO6Si2/c1-17(2)36(18(3)4)33-25-24(31)22(28)14-27(26(25)34-37(35-36,19(5)6)20(7)8)15-23(30)29(27)32-16-21-12-10-9-11-13-21/h9-14,17-20,25-26H,15-16H2,1-8H3/t25-,26-,27+/m1/s1
InChIKeyPBIQYEKPMGUQDS-PFBJBMPXSA-N
MW610.69 g/mol
LogP6.28
Rot. Bonds7

About (5aS,6R,9aS)-8-bromo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-6,4'-azetidine]-2',9-dione

(5aS,6R,9aS)-8-bromo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-6,4'-azetidine]-2',9-dione (PubChem CID 67127526) has the molecular formula C27H40BrNO6Si2 and a molecular weight of 610.69 g/mol. Its IUPAC name is (5aS,6R,9aS)-8-bromo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-6,4'-azetidine]-2',9-dione.

Molecular Properties

Compound Name(5aS,6R,9aS)-8-bromo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-6,4'-azetidine]-2',9-dione
PubChem CID67127526
Molecular FormulaC27H40BrNO6Si2
Molecular Weight610.69 g/mol
Exact Mass609.16
IUPAC Name(5aS,6R,9aS)-8-bromo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-6,4'-azetidine]-2',9-dione
SMILESCC(C)[Si]1(C(C)C)O[C@@H]2C(=O)C(Br)=C[C@]3(CC(=O)N3OCc3ccccc3)[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C27H40BrNO6Si2/c1-17(2)36(18(3)4)33-25-24(31)22(28)14-27(26(25)34-37(35-36,19(5)6)20(7)8)15-23(30)29(27)32-16-21-12-10-9-11-13-21/h9-14,17-20,25-26H,15-16H2,1-8H3/t25-,26-,27+/m1/s1
InChIKeyPBIQYEKPMGUQDS-PFBJBMPXSA-N
XLogP6.28
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.69
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5aS,6R,9aS)-8-bromo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-6,4'-azetidine]-2',9-dione?
The IUPAC name of (5aS,6R,9aS)-8-bromo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-6,4'-azetidine]-2',9-dione (CID 67127526) is (5aS,6R,9aS)-8-bromo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-6,4'-azetidine]-2',9-dione.
What is the SMILES notation for (5aS,6R,9aS)-8-bromo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-6,4'-azetidine]-2',9-dione?
The canonical SMILES for (5aS,6R,9aS)-8-bromo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-6,4'-azetidine]-2',9-dione is CC(C)[Si]1(C(C)C)O[C@@H]2C(=O)C(Br)=C[C@]3(CC(=O)N3OCc3ccccc3)[C@@H]2O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of (5aS,6R,9aS)-8-bromo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-6,4'-azetidine]-2',9-dione?
The InChIKey is PBIQYEKPMGUQDS-PFBJBMPXSA-N. The full InChI is InChI=1S/C27H40BrNO6Si2/c1-17(2)36(18(3)4)33-25-24(31)22(28)14-27(26(25)34-37(35-36,19(5)6)20(7)8)15-23(30)29(27)32-16-21-12-10-9-11-13-21/h9-14,17-20,25-26H,15-16H2,1-8H3/t25-,26-,27+/m1/s1.
What are the key properties of (5aS,6R,9aS)-8-bromo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-6,4'-azetidine]-2',9-dione?
(5aS,6R,9aS)-8-bromo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-6,4'-azetidine]-2',9-dione has a molecular weight of 610.69 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6R,9aS)-8-bromo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-6,4'-azetidine]-2',9-dione is sourced from PubChem (CID 67127526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).