trans-dimethyl (3S,4S)-4-ethenyl-3-methyl-3-(tributylstannylmethyl)cyclopentane-1,1-dicarboxylate

C25H46O4Sn — CID 177495904

IUPACtrans-dimethyl (3S,4S)-4-ethenyl-3-methyl-3-(tributylstannylmethyl)cyclopentane-1,1-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@]1(C)C[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C13H19O4.3C4H9.Sn/c1-6-9-7-13(10(14)16-4,11(15)17-5)8-12(9,2)3;3*1-3-4-2;/h6,9H,1-2,7-8H2,3-5H3;3*1,3-4H2,2H3;/t9-,12-;;;;/m1..../s1
InChIKeyCOYRHTWDKCQCPS-VUAFBSFLSA-N
MW529.35 g/mol
LogP6.77
Rot. Bonds14

About trans-dimethyl (3S,4S)-4-ethenyl-3-methyl-3-(tributylstannylmethyl)cyclopentane-1,1-dicarboxylate

trans-dimethyl (3S,4S)-4-ethenyl-3-methyl-3-(tributylstannylmethyl)cyclopentane-1,1-dicarboxylate (PubChem CID 177495904) has the molecular formula C25H46O4Sn and a molecular weight of 529.35 g/mol. Its IUPAC name is trans-dimethyl (3S,4S)-4-ethenyl-3-methyl-3-(tributylstannylmethyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (3S,4S)-4-ethenyl-3-methyl-3-(tributylstannylmethyl)cyclopentane-1,1-dicarboxylate
PubChem CID177495904
Molecular FormulaC25H46O4Sn
Molecular Weight529.35 g/mol
Exact Mass530.24
IUPAC Nametrans-dimethyl (3S,4S)-4-ethenyl-3-methyl-3-(tributylstannylmethyl)cyclopentane-1,1-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@]1(C)C[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C13H19O4.3C4H9.Sn/c1-6-9-7-13(10(14)16-4,11(15)17-5)8-12(9,2)3;3*1-3-4-2;/h6,9H,1-2,7-8H2,3-5H3;3*1,3-4H2,2H3;/t9-,12-;;;;/m1..../s1
InChIKeyCOYRHTWDKCQCPS-VUAFBSFLSA-N
XLogP6.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.35
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tributyl-[(4-methoxy-1,2-dimethylcyclopentyl)methyl]stannane
CID 10788799
dimethyl (3aS,6aS)-6a-methyl-4-methylidene-5-oxo-1,3,3a,6-tetrahydropentalene-2,2-dicarboxylate
CID 11032791
dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
dimethyl 3-butyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 24973751
cis-dimethyl (3S,4R)-3-[(Z)-3-tributylstannylprop-1-enyl]-4-trimethylsilyloxycyclohexane-1,1-dicarboxylate
CID 177430470
dimethyl 2-ethenylcyclopentane-1,1-dicarboxylate
CID 10703747
methyl 2-ethenyl-1-trimethylsilylcyclopropane-1-carboxylate
CID 10856457
methyl 2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate
CID 73231611
methane;methyl 2-ethenyl-1-(methoxyamino)cyclopropane-1-carboxylate
CID 143405073
dimethyl (4E)-3-(2-methyl-4-phenylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
CID 10627967
tert-butyl-[1-methoxycarbonyl-3-(2-tributylstannylethenyl)cyclopentyl]carbamic acid
CID 67660305
trans-methyl (1R,2S)-2-ethenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate
CID 58938983

Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (3S,4S)-4-ethenyl-3-methyl-3-(tributylstannylmethyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of trans-dimethyl (3S,4S)-4-ethenyl-3-methyl-3-(tributylstannylmethyl)cyclopentane-1,1-dicarboxylate (CID 177495904) is trans-dimethyl (3S,4S)-4-ethenyl-3-methyl-3-(tributylstannylmethyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for trans-dimethyl (3S,4S)-4-ethenyl-3-methyl-3-(tributylstannylmethyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for trans-dimethyl (3S,4S)-4-ethenyl-3-methyl-3-(tributylstannylmethyl)cyclopentane-1,1-dicarboxylate is C=C[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@]1(C)C[Sn](CCCC)(CCCC)CCCC.
What is the InChIKey of trans-dimethyl (3S,4S)-4-ethenyl-3-methyl-3-(tributylstannylmethyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is COYRHTWDKCQCPS-VUAFBSFLSA-N. The full InChI is InChI=1S/C13H19O4.3C4H9.Sn/c1-6-9-7-13(10(14)16-4,11(15)17-5)8-12(9,2)3;3*1-3-4-2;/h6,9H,1-2,7-8H2,3-5H3;3*1,3-4H2,2H3;/t9-,12-;;;;/m1..../s1.
What are the key properties of trans-dimethyl (3S,4S)-4-ethenyl-3-methyl-3-(tributylstannylmethyl)cyclopentane-1,1-dicarboxylate?
trans-dimethyl (3S,4S)-4-ethenyl-3-methyl-3-(tributylstannylmethyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 529.35 g/mol, XLogP of 6.77, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (3S,4S)-4-ethenyl-3-methyl-3-(tributylstannylmethyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 177495904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).