(5aS,6R,9aS)-4',9-dioxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-6,2'-azetidine]-7-carbonitrile

C28H40N2O6Si2 — CID 67127634

IUPAC(5aS,6R,9aS)-4',9-dioxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-6,2'-azetidine]-7-carbonitrile
SMILESCC(C)[Si]1(C(C)C)O[C@@H]2C(=O)C=C(C#N)[C@]3(CC(=O)N3OCc3ccccc3)[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C28H40N2O6Si2/c1-18(2)37(19(3)4)34-26-24(31)14-23(16-29)28(27(26)35-38(36-37,20(5)6)21(7)8)15-25(32)30(28)33-17-22-12-10-9-11-13-22/h9-14,18-21,26-27H,15,17H2,1-8H3/t26-,27-,28-/m1/s1
InChIKeyLGBCHCGPUCNNDS-JCYYIGJDSA-N
MW556.81 g/mol
LogP5.45
Rot. Bonds7

About (5aS,6R,9aS)-4',9-dioxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-6,2'-azetidine]-7-carbonitrile

(5aS,6R,9aS)-4',9-dioxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-6,2'-azetidine]-7-carbonitrile (PubChem CID 67127634) has the molecular formula C28H40N2O6Si2 and a molecular weight of 556.81 g/mol. Its IUPAC name is (5aS,6R,9aS)-4',9-dioxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-6,2'-azetidine]-7-carbonitrile.

Molecular Properties

Compound Name(5aS,6R,9aS)-4',9-dioxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-6,2'-azetidine]-7-carbonitrile
PubChem CID67127634
Molecular FormulaC28H40N2O6Si2
Molecular Weight556.81 g/mol
Exact Mass556.24
IUPAC Name(5aS,6R,9aS)-4',9-dioxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-6,2'-azetidine]-7-carbonitrile
SMILESCC(C)[Si]1(C(C)C)O[C@@H]2C(=O)C=C(C#N)[C@]3(CC(=O)N3OCc3ccccc3)[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C28H40N2O6Si2/c1-18(2)37(19(3)4)34-26-24(31)14-23(16-29)28(27(26)35-38(36-37,20(5)6)21(7)8)15-25(32)30(28)33-17-22-12-10-9-11-13-22/h9-14,18-21,26-27H,15,17H2,1-8H3/t26-,27-,28-/m1/s1
InChIKeyLGBCHCGPUCNNDS-JCYYIGJDSA-N
XLogP5.45
TPSA98.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.81
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_E(1)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (5aS,6R,9aS)-4',9-dioxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-6,2'-azetidine]-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,6R,9aS)-4',9-dioxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-6,2'-azetidine]-7-carbonitrile?
The IUPAC name of (5aS,6R,9aS)-4',9-dioxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-6,2'-azetidine]-7-carbonitrile (CID 67127634) is (5aS,6R,9aS)-4',9-dioxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-6,2'-azetidine]-7-carbonitrile.
What is the SMILES notation for (5aS,6R,9aS)-4',9-dioxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-6,2'-azetidine]-7-carbonitrile?
The canonical SMILES for (5aS,6R,9aS)-4',9-dioxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-6,2'-azetidine]-7-carbonitrile is CC(C)[Si]1(C(C)C)O[C@@H]2C(=O)C=C(C#N)[C@]3(CC(=O)N3OCc3ccccc3)[C@@H]2O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of (5aS,6R,9aS)-4',9-dioxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-6,2'-azetidine]-7-carbonitrile?
The InChIKey is LGBCHCGPUCNNDS-JCYYIGJDSA-N. The full InChI is InChI=1S/C28H40N2O6Si2/c1-18(2)37(19(3)4)34-26-24(31)14-23(16-29)28(27(26)35-38(36-37,20(5)6)21(7)8)15-25(32)30(28)33-17-22-12-10-9-11-13-22/h9-14,18-21,26-27H,15,17H2,1-8H3/t26-,27-,28-/m1/s1.
What are the key properties of (5aS,6R,9aS)-4',9-dioxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-6,2'-azetidine]-7-carbonitrile?
(5aS,6R,9aS)-4',9-dioxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-6,2'-azetidine]-7-carbonitrile has a molecular weight of 556.81 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6R,9aS)-4',9-dioxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-6,2'-azetidine]-7-carbonitrile is sourced from PubChem (CID 67127634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).