2-benzyl-2-phenylmethoxybutanedioate;dibenzyltin(2+)

C32H30O5Sn — CID 66766072

IUPAC2-benzyl-2-phenylmethoxybutanedioate;dibenzyltin(2+)
SMILESO=C([O-])CC(Cc1ccccc1)(OCc1ccccc1)C(=O)[O-].c1ccc(C[Sn+2]Cc2ccccc2)cc1
InChIInChI=1S/C18H18O5.2C7H7.Sn/c19-16(20)12-18(17(21)22,11-14-7-3-1-4-8-14)23-13-15-9-5-2-6-10-15;2*1-7-5-3-2-4-6-7;/h1-10H,11-13H2,(H,19,20)(H,21,22);2*2-6H,1H2;/q;;;+2/p-2
InChIKeyXUCLNSZXCVQMIP-UHFFFAOYSA-L
MW613.30 g/mol
LogP3.17
Rot. Bonds12

About 2-benzyl-2-phenylmethoxybutanedioate;dibenzyltin(2+)

2-benzyl-2-phenylmethoxybutanedioate;dibenzyltin(2+) (PubChem CID 66766072) has the molecular formula C32H30O5Sn and a molecular weight of 613.30 g/mol. Its IUPAC name is 2-benzyl-2-phenylmethoxybutanedioate;dibenzyltin(2+).

Molecular Properties

Compound Name2-benzyl-2-phenylmethoxybutanedioate;dibenzyltin(2+)
PubChem CID66766072
Molecular FormulaC32H30O5Sn
Molecular Weight613.30 g/mol
Exact Mass614.11
IUPAC Name2-benzyl-2-phenylmethoxybutanedioate;dibenzyltin(2+)
SMILESO=C([O-])CC(Cc1ccccc1)(OCc1ccccc1)C(=O)[O-].c1ccc(C[Sn+2]Cc2ccccc2)cc1
InChIInChI=1S/C18H18O5.2C7H7.Sn/c19-16(20)12-18(17(21)22,11-14-7-3-1-4-8-14)23-13-15-9-5-2-6-10-15;2*1-7-5-3-2-4-6-7;/h1-10H,11-13H2,(H,19,20)(H,21,22);2*2-6H,1H2;/q;;;+2/p-2
InChIKeyXUCLNSZXCVQMIP-UHFFFAOYSA-L
XLogP3.17
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.30
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dibenzyltin(2+);(Z)-2,3-dimethylbut-2-enedioate
CID 22463063
2-benzyl-2-phenylbutanedioate
CID 78471369
trisodium;2-benzoyloxypropane-1,2,3-tricarboxylate
CID 66980012
dibenzyltin(2+);2-hydroxybutanedioate
CID 66765894
3-benzyl-3-methoxy-4-phenylbutan-2-one
CID 150312877
(2R)-2-amino-2-benzyl-4-oxo-4-phenylmethoxybutanoic acid
CID 91872641
2-phenylmethoxy-2-propan-2-ylpropanedioic acid
CID 21275279
2-(2-methyl-2-phenylmethoxypropyl)pyrazole-3-carboxylic acid
CID 137425491
3-methylidene-2,2-bis(2-oxo-2-phenylmethoxyethyl)butanedioate
CID 22289113
(2-methyl-2-phenylmethoxypropyl)benzene
CID 86203864
3-benzyl-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 150960596
(2S)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid
CID 14683672

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-phenylmethoxybutanedioate;dibenzyltin(2+)?
The IUPAC name of 2-benzyl-2-phenylmethoxybutanedioate;dibenzyltin(2+) (CID 66766072) is 2-benzyl-2-phenylmethoxybutanedioate;dibenzyltin(2+).
What is the SMILES notation for 2-benzyl-2-phenylmethoxybutanedioate;dibenzyltin(2+)?
The canonical SMILES for 2-benzyl-2-phenylmethoxybutanedioate;dibenzyltin(2+) is O=C([O-])CC(Cc1ccccc1)(OCc1ccccc1)C(=O)[O-].c1ccc(C[Sn+2]Cc2ccccc2)cc1.
What is the InChIKey of 2-benzyl-2-phenylmethoxybutanedioate;dibenzyltin(2+)?
The InChIKey is XUCLNSZXCVQMIP-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H18O5.2C7H7.Sn/c19-16(20)12-18(17(21)22,11-14-7-3-1-4-8-14)23-13-15-9-5-2-6-10-15;2*1-7-5-3-2-4-6-7;/h1-10H,11-13H2,(H,19,20)(H,21,22);2*2-6H,1H2;/q;;;+2/p-2.
What are the key properties of 2-benzyl-2-phenylmethoxybutanedioate;dibenzyltin(2+)?
2-benzyl-2-phenylmethoxybutanedioate;dibenzyltin(2+) has a molecular weight of 613.30 g/mol, XLogP of 3.17, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-phenylmethoxybutanedioate;dibenzyltin(2+) is sourced from PubChem (CID 66766072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).