5-methyl-1-[(E)-2-tributylstannylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione

C19H36BNO4Sn — CID 118990264

IUPAC5-methyl-1-[(E)-2-tributylstannylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
SMILESCCCC[Sn](/C=C/[B-]12OC(=O)C[N+]1(C)CC(=O)O2)(CCCC)CCCC
InChIInChI=1S/C7H9BNO4.3C4H9.Sn/c1-3-8-9(2,4-6(10)12-8)5-7(11)13-8;3*1-3-4-2;/h1,3H,4-5H2,2H3;3*1,3-4H2,2H3;
InChIKeyLXVIWBYGSJGGOH-UHFFFAOYSA-N
MW472.02 g/mol
LogP3.97
Rot. Bonds11

About 5-methyl-1-[(E)-2-tributylstannylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione

5-methyl-1-[(E)-2-tributylstannylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione (PubChem CID 118990264) has the molecular formula C19H36BNO4Sn and a molecular weight of 472.02 g/mol. Its IUPAC name is 5-methyl-1-[(E)-2-tributylstannylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione.

Molecular Properties

Compound Name5-methyl-1-[(E)-2-tributylstannylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
PubChem CID118990264
Molecular FormulaC19H36BNO4Sn
Molecular Weight472.02 g/mol
Exact Mass473.18
IUPAC Name5-methyl-1-[(E)-2-tributylstannylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
SMILESCCCC[Sn](/C=C/[B-]12OC(=O)C[N+]1(C)CC(=O)O2)(CCCC)CCCC
InChIInChI=1S/C7H9BNO4.3C4H9.Sn/c1-3-8-9(2,4-6(10)12-8)5-7(11)13-8;3*1-3-4-2;/h1,3H,4-5H2,2H3;3*1,3-4H2,2H3;
InChIKeyLXVIWBYGSJGGOH-UHFFFAOYSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.02
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-methyl-1-[(E)-2-tributylstannylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione with MolForge

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Related Compounds

trimethyl-[(Z)-2-tributylstannylethenyl]silane
CID 12516692
(6S)-6-hydroxy-2,4,4-trimethyl-3-[(E)-2-tributylstannylethenyl]cyclohex-2-en-1-one
CID 10928786
1-[(E)-3-[(2S,3S,4S)-2-ethyl-4-hydroxy-3-methyl-6-oxooxan-4-yl]prop-1-enyl]-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
CID 71503694
1-ethenyl-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
CID 158429980
(2Z,4E)-5-tributylstannylpenta-2,4-dien-1-ol
CID 172715105
(E)-3-tributylstannylprop-2-en-1-amine
CID 45040600
(2Z,4E)-3-methyl-5-tributylstannylpenta-2,4-dienoic acid
CID 11050736
(3Z)-1-propyl-3-(tributylstannylmethylidene)pyrrolidin-2-one
CID 177469313
tributyl-[(Z)-3,3-diethoxyprop-1-enyl]stannane
CID 14592139
(E)-4-tributylstannylbut-3-enoic acid
CID 11767530
(E)-N,N-dimethyl-3-tributylstannylprop-2-enamide
CID 19785799
tributyl-[4-(1,3-dioxolan-2-yl)buta-1,3-dienyl]stannane
CID 71358263

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(E)-2-tributylstannylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
The IUPAC name of 5-methyl-1-[(E)-2-tributylstannylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione (CID 118990264) is 5-methyl-1-[(E)-2-tributylstannylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione.
What is the SMILES notation for 5-methyl-1-[(E)-2-tributylstannylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
The canonical SMILES for 5-methyl-1-[(E)-2-tributylstannylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione is CCCC[Sn](/C=C/[B-]12OC(=O)C[N+]1(C)CC(=O)O2)(CCCC)CCCC.
What is the InChIKey of 5-methyl-1-[(E)-2-tributylstannylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
The InChIKey is LXVIWBYGSJGGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BNO4.3C4H9.Sn/c1-3-8-9(2,4-6(10)12-8)5-7(11)13-8;3*1-3-4-2;/h1,3H,4-5H2,2H3;3*1,3-4H2,2H3;.
What are the key properties of 5-methyl-1-[(E)-2-tributylstannylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
5-methyl-1-[(E)-2-tributylstannylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione has a molecular weight of 472.02 g/mol, XLogP of 3.97, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(E)-2-tributylstannylethenyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione is sourced from PubChem (CID 118990264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).