(5aS,6R,9aS)-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

C27H41NO6Si2 — CID 67127845

IUPAC(5aS,6R,9aS)-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=C[C@]3(CC(=O)N3OCc3ccccc3)[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C27H41NO6Si2/c1-18(2)35(19(3)4)32-25-23(29)14-15-27(26(25)33-36(34-35,20(5)6)21(7)8)16-24(30)28(27)31-17-22-12-10-9-11-13-22/h9-15,18-21,25-26H,16-17H2,1-8H3/t25-,26-,27+/m1/s1
InChIKeyPMJYMWDIADYVGB-PFBJBMPXSA-N
MW531.80 g/mol
LogP5.55
Rot. Bonds7

About (5aS,6R,9aS)-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)-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 67127845) has the molecular formula C27H41NO6Si2 and a molecular weight of 531.80 g/mol. Its IUPAC name is (5aS,6R,9aS)-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)-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 CID67127845
Molecular FormulaC27H41NO6Si2
Molecular Weight531.80 g/mol
Exact Mass531.25
IUPAC Name(5aS,6R,9aS)-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=C[C@]3(CC(=O)N3OCc3ccccc3)[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C27H41NO6Si2/c1-18(2)35(19(3)4)32-25-23(29)14-15-27(26(25)33-36(34-35,20(5)6)21(7)8)16-24(30)28(27)31-17-22-12-10-9-11-13-22/h9-15,18-21,25-26H,16-17H2,1-8H3/t25-,26-,27+/m1/s1
InChIKeyPMJYMWDIADYVGB-PFBJBMPXSA-N
XLogP5.55
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.80
LogP ≤ 55.55
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 (5aS,6R,9aS)-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)-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 67127845) is (5aS,6R,9aS)-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)-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)-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=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)-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 PMJYMWDIADYVGB-PFBJBMPXSA-N. The full InChI is InChI=1S/C27H41NO6Si2/c1-18(2)35(19(3)4)32-25-23(29)14-15-27(26(25)33-36(34-35,20(5)6)21(7)8)16-24(30)28(27)31-17-22-12-10-9-11-13-22/h9-15,18-21,25-26H,16-17H2,1-8H3/t25-,26-,27+/m1/s1.
What are the key properties of (5aS,6R,9aS)-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)-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 531.80 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6R,9aS)-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 67127845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).