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

C28H45NO7Si2 — CID 59843776

IUPAC(5aS,6R,9R,9aS)-6-hydroxy-6-(hydroxymethyl)-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-9,4'-azetidine]-2'-one
SMILESCC(C)[Si]1(C(C)C)O[C@@H]2[C@H](O[Si](C(C)C)(C(C)C)O1)[C@](O)(CO)C=C[C@]21CC(=O)N1OCc1ccccc1
InChIInChI=1S/C28H45NO7Si2/c1-19(2)37(20(3)4)34-25-26(35-38(36-37,21(5)6)22(7)8)28(32,18-30)15-14-27(25)16-24(31)29(27)33-17-23-12-10-9-11-13-23/h9-15,19-22,25-26,30,32H,16-18H2,1-8H3/t25-,26+,27+,28-/m1/s1
InChIKeyCKNIOQLEWUFRFN-WXIAYYLYSA-N
MW563.84 g/mol
LogP4.71
Rot. Bonds8

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

(5aS,6R,9R,9aS)-6-hydroxy-6-(hydroxymethyl)-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-9,4'-azetidine]-2'-one (PubChem CID 59843776) has the molecular formula C28H45NO7Si2 and a molecular weight of 563.84 g/mol. Its IUPAC name is (5aS,6R,9R,9aS)-6-hydroxy-6-(hydroxymethyl)-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-9,4'-azetidine]-2'-one.

Molecular Properties

Compound Name(5aS,6R,9R,9aS)-6-hydroxy-6-(hydroxymethyl)-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-9,4'-azetidine]-2'-one
PubChem CID59843776
Molecular FormulaC28H45NO7Si2
Molecular Weight563.84 g/mol
Exact Mass563.27
IUPAC Name(5aS,6R,9R,9aS)-6-hydroxy-6-(hydroxymethyl)-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-9,4'-azetidine]-2'-one
SMILESCC(C)[Si]1(C(C)C)O[C@@H]2[C@H](O[Si](C(C)C)(C(C)C)O1)[C@](O)(CO)C=C[C@]21CC(=O)N1OCc1ccccc1
InChIInChI=1S/C28H45NO7Si2/c1-19(2)37(20(3)4)34-25-26(35-38(36-37,21(5)6)22(7)8)28(32,18-30)15-14-27(25)16-24(31)29(27)33-17-23-12-10-9-11-13-23/h9-15,19-22,25-26,30,32H,16-18H2,1-8H3/t25-,26+,27+,28-/m1/s1
InChIKeyCKNIOQLEWUFRFN-WXIAYYLYSA-N
XLogP4.71
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.84
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (5aS,6R,9R,9aS)-6-hydroxy-6-(hydroxymethyl)-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-9,4'-azetidine]-2'-one?
The IUPAC name of (5aS,6R,9R,9aS)-6-hydroxy-6-(hydroxymethyl)-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-9,4'-azetidine]-2'-one (CID 59843776) is (5aS,6R,9R,9aS)-6-hydroxy-6-(hydroxymethyl)-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-9,4'-azetidine]-2'-one.
What is the SMILES notation for (5aS,6R,9R,9aS)-6-hydroxy-6-(hydroxymethyl)-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-9,4'-azetidine]-2'-one?
The canonical SMILES for (5aS,6R,9R,9aS)-6-hydroxy-6-(hydroxymethyl)-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-9,4'-azetidine]-2'-one is CC(C)[Si]1(C(C)C)O[C@@H]2[C@H](O[Si](C(C)C)(C(C)C)O1)[C@](O)(CO)C=C[C@]21CC(=O)N1OCc1ccccc1.
What is the InChIKey of (5aS,6R,9R,9aS)-6-hydroxy-6-(hydroxymethyl)-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-9,4'-azetidine]-2'-one?
The InChIKey is CKNIOQLEWUFRFN-WXIAYYLYSA-N. The full InChI is InChI=1S/C28H45NO7Si2/c1-19(2)37(20(3)4)34-25-26(35-38(36-37,21(5)6)22(7)8)28(32,18-30)15-14-27(25)16-24(31)29(27)33-17-23-12-10-9-11-13-23/h9-15,19-22,25-26,30,32H,16-18H2,1-8H3/t25-,26+,27+,28-/m1/s1.
What are the key properties of (5aS,6R,9R,9aS)-6-hydroxy-6-(hydroxymethyl)-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-9,4'-azetidine]-2'-one?
(5aS,6R,9R,9aS)-6-hydroxy-6-(hydroxymethyl)-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-9,4'-azetidine]-2'-one has a molecular weight of 563.84 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6R,9R,9aS)-6-hydroxy-6-(hydroxymethyl)-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)spiro[5a,9a-dihydro-1,3,5,2,4-benzotrioxadisilepine-9,4'-azetidine]-2'-one is sourced from PubChem (CID 59843776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).