cis-dimethyl (3S,4R)-3-[(Z)-3-tributylstannylprop-1-enyl]-4-trimethylsilyloxycyclohexane-1,1-dicarboxylate

C28H54O5SiSn — CID 177430470

IUPACcis-dimethyl (3S,4R)-3-[(Z)-3-tributylstannylprop-1-enyl]-4-trimethylsilyloxycyclohexane-1,1-dicarboxylate
SMILESCCCC[Sn](C/C=C\[C@@H]1CC(C(=O)OC)(C(=O)OC)CC[C@H]1O[Si](C)(C)C)(CCCC)CCCC
InChIInChI=1S/C16H27O5Si.3C4H9.Sn/c1-7-8-12-11-16(14(17)19-2,15(18)20-3)10-9-13(12)21-22(4,5)6;3*1-3-4-2;/h7-8,12-13H,1,9-11H2,2-6H3;3*1,3-4H2,2H3;/b8-7-;;;;/t12-,13-;;;;/m1..../s1
InChIKeyDCTOPCFAHQZYKT-HAOHNGNFSA-N
MW617.53 g/mol
LogP7.74
Rot. Bonds16

About cis-dimethyl (3S,4R)-3-[(Z)-3-tributylstannylprop-1-enyl]-4-trimethylsilyloxycyclohexane-1,1-dicarboxylate

cis-dimethyl (3S,4R)-3-[(Z)-3-tributylstannylprop-1-enyl]-4-trimethylsilyloxycyclohexane-1,1-dicarboxylate (PubChem CID 177430470) has the molecular formula C28H54O5SiSn and a molecular weight of 617.53 g/mol. Its IUPAC name is cis-dimethyl (3S,4R)-3-[(Z)-3-tributylstannylprop-1-enyl]-4-trimethylsilyloxycyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (3S,4R)-3-[(Z)-3-tributylstannylprop-1-enyl]-4-trimethylsilyloxycyclohexane-1,1-dicarboxylate
PubChem CID177430470
Molecular FormulaC28H54O5SiSn
Molecular Weight617.53 g/mol
Exact Mass618.28
IUPAC Namecis-dimethyl (3S,4R)-3-[(Z)-3-tributylstannylprop-1-enyl]-4-trimethylsilyloxycyclohexane-1,1-dicarboxylate
SMILESCCCC[Sn](C/C=C\[C@@H]1CC(C(=O)OC)(C(=O)OC)CC[C@H]1O[Si](C)(C)C)(CCCC)CCCC
InChIInChI=1S/C16H27O5Si.3C4H9.Sn/c1-7-8-12-11-16(14(17)19-2,15(18)20-3)10-9-13(12)21-22(4,5)6;3*1-3-4-2;/h7-8,12-13H,1,9-11H2,2-6H3;3*1,3-4H2,2H3;/b8-7-;;;;/t12-,13-;;;;/m1..../s1
InChIKeyDCTOPCFAHQZYKT-HAOHNGNFSA-N
XLogP7.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.53
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cis-dimethyl (3S,4R)-4-[methyl(diphenyl)silyl]oxy-3-[(Z)-prop-1-enyl]cyclohexane-1,1-dicarboxylate
CID 177482178
methyl 6-hept-1-enyl-2-oxo-4-trimethylsilyloxybicyclo[3.1.0]hexane-1-carboxylate
CID 70586981
trans-dimethyl (3S,4S)-4-ethenyl-3-methyl-3-(tributylstannylmethyl)cyclopentane-1,1-dicarboxylate
CID 177495904
dimethyl 3-(2-methoxy-2-oxoethyl)-4-[(E)-3-tris(trimethylsilyl)silylprop-1-enyl]cyclopentane-1,1-dicarboxylate
CID 10745132
tert-butyl-[1-methoxycarbonyl-3-(2-tributylstannylethenyl)cyclopentyl]carbamic acid
CID 67660305
dimethyl 2-[(E)-dodec-1-enyl]cyclopropane-1,1-dicarboxylate
CID 102143482
trans-dimethyl (3S,4S)-3-pentyl-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
CID 102006866
methyl 1-amino-3-[butyl(methyl)amino]cyclohexane-1-carboxylate
CID 79636650
trans-diethyl (3R,4R)-3-[(E)-3-[dimethyl(phenyl)silyl]prop-1-enyl]-4-[(E)-3-trimethylstannylprop-1-enyl]cyclopentane-1,1-dicarboxylate
CID 177464662
dimethyl (3aR,6aS)-5-(1-iodoheptylidene)-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate
CID 12033471
tetrabutylstannane;trimethyl(trimethylsilyloxy)silane
CID 18413452
methyl (1R,3R,4S,5R)-3-[butyl(dimethyl)silyl]oxy-1,4-dihydroxy-5-methylcyclohexane-1-carboxylate
CID 59994405

Frequently Asked Questions

What is the IUPAC name of cis-dimethyl (3S,4R)-3-[(Z)-3-tributylstannylprop-1-enyl]-4-trimethylsilyloxycyclohexane-1,1-dicarboxylate?
The IUPAC name of cis-dimethyl (3S,4R)-3-[(Z)-3-tributylstannylprop-1-enyl]-4-trimethylsilyloxycyclohexane-1,1-dicarboxylate (CID 177430470) is cis-dimethyl (3S,4R)-3-[(Z)-3-tributylstannylprop-1-enyl]-4-trimethylsilyloxycyclohexane-1,1-dicarboxylate.
What is the SMILES notation for cis-dimethyl (3S,4R)-3-[(Z)-3-tributylstannylprop-1-enyl]-4-trimethylsilyloxycyclohexane-1,1-dicarboxylate?
The canonical SMILES for cis-dimethyl (3S,4R)-3-[(Z)-3-tributylstannylprop-1-enyl]-4-trimethylsilyloxycyclohexane-1,1-dicarboxylate is CCCC[Sn](C/C=C\[C@@H]1CC(C(=O)OC)(C(=O)OC)CC[C@H]1O[Si](C)(C)C)(CCCC)CCCC.
What is the InChIKey of cis-dimethyl (3S,4R)-3-[(Z)-3-tributylstannylprop-1-enyl]-4-trimethylsilyloxycyclohexane-1,1-dicarboxylate?
The InChIKey is DCTOPCFAHQZYKT-HAOHNGNFSA-N. The full InChI is InChI=1S/C16H27O5Si.3C4H9.Sn/c1-7-8-12-11-16(14(17)19-2,15(18)20-3)10-9-13(12)21-22(4,5)6;3*1-3-4-2;/h7-8,12-13H,1,9-11H2,2-6H3;3*1,3-4H2,2H3;/b8-7-;;;;/t12-,13-;;;;/m1..../s1.
What are the key properties of cis-dimethyl (3S,4R)-3-[(Z)-3-tributylstannylprop-1-enyl]-4-trimethylsilyloxycyclohexane-1,1-dicarboxylate?
cis-dimethyl (3S,4R)-3-[(Z)-3-tributylstannylprop-1-enyl]-4-trimethylsilyloxycyclohexane-1,1-dicarboxylate has a molecular weight of 617.53 g/mol, XLogP of 7.74, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (3S,4R)-3-[(Z)-3-tributylstannylprop-1-enyl]-4-trimethylsilyloxycyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 177430470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).