(3aS,7aR)-7a-methyl-5-(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

C30H42N2O12Si2 — CID 161357910

IUPAC(3aS,7aR)-7a-methyl-5-(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
SMILESC[C@@]12CC=C([Si]34OCCN(CCO3)CCO4)C[C@@H]1C(=O)OC2=O.C[C@]12CC([Si]34OCCN(CCO3)CCO4)=CC[C@H]1C(=O)OC2=O
InChIInChI=1S/2C15H21NO6Si/c1-15-3-2-11(10-12(15)13(17)22-14(15)18)23-19-7-4-16(5-8-20-23)6-9-21-23;1-15-10-11(2-3-12(15)13(17)22-14(15)18)23-19-7-4-16(5-8-20-23)6-9-21-23/h2*2,12H,3-10H2,1H3/t2*12-,15-/m10/s1
InChIKeyVOUBVEYNALZULB-IQHIFGMZSA-N
MW678.84 g/mol
LogP0.54
Rot. Bonds2

About (3aS,7aR)-7a-methyl-5-(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

(3aS,7aR)-7a-methyl-5-(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 161357910) has the molecular formula C30H42N2O12Si2 and a molecular weight of 678.84 g/mol. Its IUPAC name is (3aS,7aR)-7a-methyl-5-(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.

Molecular Properties

Compound Name(3aS,7aR)-7a-methyl-5-(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 CID161357910
Molecular FormulaC30H42N2O12Si2
Molecular Weight678.84 g/mol
Exact Mass678.23
IUPAC Name(3aS,7aR)-7a-methyl-5-(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
SMILESC[C@@]12CC=C([Si]34OCCN(CCO3)CCO4)C[C@@H]1C(=O)OC2=O.C[C@]12CC([Si]34OCCN(CCO3)CCO4)=CC[C@H]1C(=O)OC2=O
InChIInChI=1S/2C15H21NO6Si/c1-15-3-2-11(10-12(15)13(17)22-14(15)18)23-19-7-4-16(5-8-20-23)6-9-21-23;1-15-10-11(2-3-12(15)13(17)22-14(15)18)23-19-7-4-16(5-8-20-23)6-9-21-23/h2*2,12H,3-10H2,1H3/t2*12-,15-/m10/s1
InChIKeyVOUBVEYNALZULB-IQHIFGMZSA-N
XLogP0.54
TPSA148.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.84
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (3aS,7aR)-7a-methyl-5-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-7a-methyl-5-(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?
The IUPAC name of (3aS,7aR)-7a-methyl-5-(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 (CID 161357910) is (3aS,7aR)-7a-methyl-5-(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.
What is the SMILES notation for (3aS,7aR)-7a-methyl-5-(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?
The canonical SMILES for (3aS,7aR)-7a-methyl-5-(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 is C[C@@]12CC=C([Si]34OCCN(CCO3)CCO4)C[C@@H]1C(=O)OC2=O.C[C@]12CC([Si]34OCCN(CCO3)CCO4)=CC[C@H]1C(=O)OC2=O.
What is the InChIKey of (3aS,7aR)-7a-methyl-5-(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?
The InChIKey is VOUBVEYNALZULB-IQHIFGMZSA-N. The full InChI is InChI=1S/2C15H21NO6Si/c1-15-3-2-11(10-12(15)13(17)22-14(15)18)23-19-7-4-16(5-8-20-23)6-9-21-23;1-15-10-11(2-3-12(15)13(17)22-14(15)18)23-19-7-4-16(5-8-20-23)6-9-21-23/h2*2,12H,3-10H2,1H3/t2*12-,15-/m10/s1.
What are the key properties of (3aS,7aR)-7a-methyl-5-(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?
(3aS,7aR)-7a-methyl-5-(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 678.84 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-7a-methyl-5-(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 is sourced from PubChem (CID 161357910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).