1-O-benzyl 4-O-[dibutyl-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxystannyl] (Z)-but-2-enedioate

C30H36O8Sn — CID 16684136

IUPAC1-O-benzyl 4-O-[dibutyl-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxystannyl] (Z)-but-2-enedioate
SMILESCCCC[Sn](CCCC)(OC(=O)/C=C\C(=O)OCc1ccccc1)OC(=O)/C=C\C(=O)OCc1ccccc1
InChIInChI=1S/2C11H10O4.2C4H9.Sn/c2*12-10(13)6-7-11(14)15-8-9-4-2-1-3-5-9;2*1-3-4-2;/h2*1-7H,8H2,(H,12,13);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*7-6-;;;
InChIKeyTUALPPJDVFLVNQ-KUAKSMGGSA-L
MW643.32 g/mol
LogP5.71
Rot. Bonds16

About 1-O-benzyl 4-O-[dibutyl-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxystannyl] (Z)-but-2-enedioate

1-O-benzyl 4-O-[dibutyl-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxystannyl] (Z)-but-2-enedioate (PubChem CID 16684136) has the molecular formula C30H36O8Sn and a molecular weight of 643.32 g/mol. Its IUPAC name is 1-O-benzyl 4-O-[dibutyl-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxystannyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-benzyl 4-O-[dibutyl-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxystannyl] (Z)-but-2-enedioate
PubChem CID16684136
Molecular FormulaC30H36O8Sn
Molecular Weight643.32 g/mol
Exact Mass644.14
IUPAC Name1-O-benzyl 4-O-[dibutyl-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxystannyl] (Z)-but-2-enedioate
SMILESCCCC[Sn](CCCC)(OC(=O)/C=C\C(=O)OCc1ccccc1)OC(=O)/C=C\C(=O)OCc1ccccc1
InChIInChI=1S/2C11H10O4.2C4H9.Sn/c2*12-10(13)6-7-11(14)15-8-9-4-2-1-3-5-9;2*1-3-4-2;/h2*1-7H,8H2,(H,12,13);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*7-6-;;;
InChIKeyTUALPPJDVFLVNQ-KUAKSMGGSA-L
XLogP5.71
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.32
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-benzyl 4-O-[dibutyl-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxystannyl] (Z)-but-2-enedioate with MolForge

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Related Compounds

4-O-benzyl 1-O-decyl (Z)-but-2-enedioate
CID 5369272
4-O-[dibutyl-(4-oxo-4-propoxybut-2-enoyl)oxystannyl] 1-O-propyl but-2-enedioate
CID 73307682
1-O-benzyl 4-O-fluoro (E)-but-2-enedioate
CID 174410585
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
1-O-decyl 4-O-[dibutyl-(4-decoxy-4-oxobut-2-enoyl)oxystannyl] but-2-enedioate
CID 53436364
benzyl hex-2-enoate
CID 3828590
4-O-[dibutyl-(4-hexadecoxy-4-oxobut-2-enoyl)oxystannyl] 1-O-hexadecyl but-2-enedioate
CID 53436616
4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
benzyl (E)-but-2-enoate
CID 5356259
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
4-O-[[(Z)-4-octadecoxy-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-octadecyl (Z)-but-2-enedioate
CID 16684498

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-[dibutyl-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxystannyl] (Z)-but-2-enedioate?
The IUPAC name of 1-O-benzyl 4-O-[dibutyl-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxystannyl] (Z)-but-2-enedioate (CID 16684136) is 1-O-benzyl 4-O-[dibutyl-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxystannyl] (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-benzyl 4-O-[dibutyl-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxystannyl] (Z)-but-2-enedioate?
The canonical SMILES for 1-O-benzyl 4-O-[dibutyl-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxystannyl] (Z)-but-2-enedioate is CCCC[Sn](CCCC)(OC(=O)/C=C\C(=O)OCc1ccccc1)OC(=O)/C=C\C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 4-O-[dibutyl-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxystannyl] (Z)-but-2-enedioate?
The InChIKey is TUALPPJDVFLVNQ-KUAKSMGGSA-L. The full InChI is InChI=1S/2C11H10O4.2C4H9.Sn/c2*12-10(13)6-7-11(14)15-8-9-4-2-1-3-5-9;2*1-3-4-2;/h2*1-7H,8H2,(H,12,13);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*7-6-;;;.
What are the key properties of 1-O-benzyl 4-O-[dibutyl-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxystannyl] (Z)-but-2-enedioate?
1-O-benzyl 4-O-[dibutyl-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxystannyl] (Z)-but-2-enedioate has a molecular weight of 643.32 g/mol, XLogP of 5.71, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-[dibutyl-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxystannyl] (Z)-but-2-enedioate is sourced from PubChem (CID 16684136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).