methyl 7-[(1R,5S)-2-oxo-5-(2-tributylstannylethenyl)cyclopentyl]heptanoate

C27H50O3Sn — CID 70006779

IUPACmethyl 7-[(1R,5S)-2-oxo-5-(2-tributylstannylethenyl)cyclopentyl]heptanoate
SMILESCCCC[Sn](C=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OC)(CCCC)CCCC
InChIInChI=1S/C15H23O3.3C4H9.Sn/c1-3-12-10-11-14(16)13(12)8-6-4-5-7-9-15(17)18-2;3*1-3-4-2;/h1,3,12-13H,4-11H2,2H3;3*1,3-4H2,2H3;/t12-,13+;;;;/m0..../s1
InChIKeyZRLBBWMQJCPZKQ-FAUPVZFVSA-N
MW541.41 g/mol
LogP8.04
Rot. Bonds18

About methyl 7-[(1R,5S)-2-oxo-5-(2-tributylstannylethenyl)cyclopentyl]heptanoate

methyl 7-[(1R,5S)-2-oxo-5-(2-tributylstannylethenyl)cyclopentyl]heptanoate (PubChem CID 70006779) has the molecular formula C27H50O3Sn and a molecular weight of 541.41 g/mol. Its IUPAC name is methyl 7-[(1R,5S)-2-oxo-5-(2-tributylstannylethenyl)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,5S)-2-oxo-5-(2-tributylstannylethenyl)cyclopentyl]heptanoate
PubChem CID70006779
Molecular FormulaC27H50O3Sn
Molecular Weight541.41 g/mol
Exact Mass542.28
IUPAC Namemethyl 7-[(1R,5S)-2-oxo-5-(2-tributylstannylethenyl)cyclopentyl]heptanoate
SMILESCCCC[Sn](C=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OC)(CCCC)CCCC
InChIInChI=1S/C15H23O3.3C4H9.Sn/c1-3-12-10-11-14(16)13(12)8-6-4-5-7-9-15(17)18-2;3*1-3-4-2;/h1,3,12-13H,4-11H2,2H3;3*1,3-4H2,2H3;/t12-,13+;;;;/m0..../s1
InChIKeyZRLBBWMQJCPZKQ-FAUPVZFVSA-N
XLogP8.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.41
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,5S)-2-oxo-5-(2-tributylstannylethenyl)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,5S)-2-oxo-5-(2-tributylstannylethenyl)cyclopentyl]heptanoate (CID 70006779) is methyl 7-[(1R,5S)-2-oxo-5-(2-tributylstannylethenyl)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,5S)-2-oxo-5-(2-tributylstannylethenyl)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,5S)-2-oxo-5-(2-tributylstannylethenyl)cyclopentyl]heptanoate is CCCC[Sn](C=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OC)(CCCC)CCCC.
What is the InChIKey of methyl 7-[(1R,5S)-2-oxo-5-(2-tributylstannylethenyl)cyclopentyl]heptanoate?
The InChIKey is ZRLBBWMQJCPZKQ-FAUPVZFVSA-N. The full InChI is InChI=1S/C15H23O3.3C4H9.Sn/c1-3-12-10-11-14(16)13(12)8-6-4-5-7-9-15(17)18-2;3*1-3-4-2;/h1,3,12-13H,4-11H2,2H3;3*1,3-4H2,2H3;/t12-,13+;;;;/m0..../s1.
What are the key properties of methyl 7-[(1R,5S)-2-oxo-5-(2-tributylstannylethenyl)cyclopentyl]heptanoate?
methyl 7-[(1R,5S)-2-oxo-5-(2-tributylstannylethenyl)cyclopentyl]heptanoate has a molecular weight of 541.41 g/mol, XLogP of 8.04, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,5S)-2-oxo-5-(2-tributylstannylethenyl)cyclopentyl]heptanoate is sourced from PubChem (CID 70006779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).