(3aR,7aS)-7a-methyl-6-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydro-3aH-2-benzofuran-1,3-dione

C15H21NO6Si — CID 59227487

IUPAC(3aR,7aS)-7a-methyl-6-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydro-3aH-2-benzofuran-1,3-dione
SMILESC[C@]12CC([Si]34OCCN(CCO3)CCO4)=CC[C@H]1C(=O)OC2=O
InChIInChI=1S/C15H21NO6Si/c1-15-10-11(2-3-12(15)13(17)22-14(15)18)23-19-7-4-16(5-8-20-23)6-9-21-23/h2,12H,3-10H2,1H3/t12-,15-/m0/s1
InChIKeyJSTXJVIAJYASJT-WFASDCNBSA-N
MW339.42 g/mol
LogP0.27
Rot. Bonds1

About (3aR,7aS)-7a-methyl-6-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydro-3aH-2-benzofuran-1,3-dione

(3aR,7aS)-7a-methyl-6-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydro-3aH-2-benzofuran-1,3-dione (PubChem CID 59227487) has the molecular formula C15H21NO6Si and a molecular weight of 339.42 g/mol. Its IUPAC name is (3aR,7aS)-7a-methyl-6-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydro-3aH-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-7a-methyl-6-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydro-3aH-2-benzofuran-1,3-dione
PubChem CID59227487
Molecular FormulaC15H21NO6Si
Molecular Weight339.42 g/mol
Exact Mass339.11
IUPAC Name(3aR,7aS)-7a-methyl-6-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydro-3aH-2-benzofuran-1,3-dione
SMILESC[C@]12CC([Si]34OCCN(CCO3)CCO4)=CC[C@H]1C(=O)OC2=O
InChIInChI=1S/C15H21NO6Si/c1-15-10-11(2-3-12(15)13(17)22-14(15)18)23-19-7-4-16(5-8-20-23)6-9-21-23/h2,12H,3-10H2,1H3/t12-,15-/m0/s1
InChIKeyJSTXJVIAJYASJT-WFASDCNBSA-N
XLogP0.27
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-7a-methyl-6-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydro-3aH-2-benzofuran-1,3-dione?
The IUPAC name of (3aR,7aS)-7a-methyl-6-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydro-3aH-2-benzofuran-1,3-dione (CID 59227487) is (3aR,7aS)-7a-methyl-6-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydro-3aH-2-benzofuran-1,3-dione.
What is the SMILES notation for (3aR,7aS)-7a-methyl-6-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydro-3aH-2-benzofuran-1,3-dione?
The canonical SMILES for (3aR,7aS)-7a-methyl-6-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydro-3aH-2-benzofuran-1,3-dione is C[C@]12CC([Si]34OCCN(CCO3)CCO4)=CC[C@H]1C(=O)OC2=O.
What is the InChIKey of (3aR,7aS)-7a-methyl-6-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydro-3aH-2-benzofuran-1,3-dione?
The InChIKey is JSTXJVIAJYASJT-WFASDCNBSA-N. The full InChI is InChI=1S/C15H21NO6Si/c1-15-10-11(2-3-12(15)13(17)22-14(15)18)23-19-7-4-16(5-8-20-23)6-9-21-23/h2,12H,3-10H2,1H3/t12-,15-/m0/s1.
What are the key properties of (3aR,7aS)-7a-methyl-6-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydro-3aH-2-benzofuran-1,3-dione?
(3aR,7aS)-7a-methyl-6-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydro-3aH-2-benzofuran-1,3-dione has a molecular weight of 339.42 g/mol, XLogP of 0.27, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-7a-methyl-6-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydro-3aH-2-benzofuran-1,3-dione is sourced from PubChem (CID 59227487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).