methyl (2E,4R,5R,6E)-3,5-dimethoxy-4-methyl-7-tributylstannylhepta-2,6-dienoate

C23H44O4Sn — CID 11409495

IUPACmethyl (2E,4R,5R,6E)-3,5-dimethoxy-4-methyl-7-tributylstannylhepta-2,6-dienoate
SMILESCCCC[Sn](/C=C/[C@H](OC)[C@@H](C)/C(=C\C(=O)OC)OC)(CCCC)CCCC
InChIInChI=1S/C11H17O4.3C4H9.Sn/c1-6-9(13-3)8(2)10(14-4)7-11(12)15-5;3*1-3-4-2;/h1,6-9H,2-5H3;3*1,3-4H2,2H3;/b6-1?,10-7+;;;;/t8-,9+;;;;/m1..../s1
InChIKeyYSNUHRIADZLQLR-JKTAEOTDSA-N
MW503.31 g/mol
LogP6.29
Rot. Bonds16

About methyl (2E,4R,5R,6E)-3,5-dimethoxy-4-methyl-7-tributylstannylhepta-2,6-dienoate

methyl (2E,4R,5R,6E)-3,5-dimethoxy-4-methyl-7-tributylstannylhepta-2,6-dienoate (PubChem CID 11409495) has the molecular formula C23H44O4Sn and a molecular weight of 503.31 g/mol. Its IUPAC name is methyl (2E,4R,5R,6E)-3,5-dimethoxy-4-methyl-7-tributylstannylhepta-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2E,4R,5R,6E)-3,5-dimethoxy-4-methyl-7-tributylstannylhepta-2,6-dienoate
PubChem CID11409495
Molecular FormulaC23H44O4Sn
Molecular Weight503.31 g/mol
Exact Mass504.23
IUPAC Namemethyl (2E,4R,5R,6E)-3,5-dimethoxy-4-methyl-7-tributylstannylhepta-2,6-dienoate
SMILESCCCC[Sn](/C=C/[C@H](OC)[C@@H](C)/C(=C\C(=O)OC)OC)(CCCC)CCCC
InChIInChI=1S/C11H17O4.3C4H9.Sn/c1-6-9(13-3)8(2)10(14-4)7-11(12)15-5;3*1-3-4-2;/h1,6-9H,2-5H3;3*1,3-4H2,2H3;/b6-1?,10-7+;;;;/t8-,9+;;;;/m1..../s1
InChIKeyYSNUHRIADZLQLR-JKTAEOTDSA-N
XLogP6.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.31
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2E,4R,5R,6E)-3,5-dimethoxy-4-methyl-7-tributylstannylhepta-2,6-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pestalotiopyrone F
CID 52920588
[(2S,3R)-3-(4-methoxy-6-oxopyran-2-yl)butan-2-yl] acetate
CID 163018705
(6R)-6-((1E,3R,4E)-5-((2R,6R)-6-Ethyl-3,6-dihydro-5-methyl-2H-pyran-2-yl)-3-methyl-1,4-hexadien-1-yl)-5,6-dihydro-4-methoxy-3-methyl-2H-pyran-2-one
CID 16116612
(2S,3R)-4-methoxy-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-6-one
CID 102383319
methyl (2E,4S,5S,6E)-3,5-dimethoxy-4-methyl-7-tributylstannylhepta-2,6-dienoate
CID 135078859
methyl (2E,4R,5S)-3,5-dimethoxy-4-methylhepta-2,6-dienoate
CID 17747933
methyl (2E,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate
CID 59954693
(3,5,7-Trimethoxy-4-methyl-7-oxohepta-1,5-dienyl)boronic acid
CID 72765938
[(1E,5E)-3,5,7-trimethoxy-4-methyl-7-oxohepta-1,5-dienyl]boronic acid
CID 88230664
tert-butyl (E)-3,5-bis[(2-methylpropan-2-yl)oxy]hept-2-enoate
CID 141512351
2-[(1E,4E)-5-(6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl)-3-methylhexa-1,4-dienyl]-4-methoxy-5-methyl-2,3-dihydropyran-6-one
CID 141879213
(2S,3S)-4-methoxy-2,3-dimethyl-2,3-dihydropyran-6-one
CID 169685915

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4R,5R,6E)-3,5-dimethoxy-4-methyl-7-tributylstannylhepta-2,6-dienoate?
The IUPAC name of methyl (2E,4R,5R,6E)-3,5-dimethoxy-4-methyl-7-tributylstannylhepta-2,6-dienoate (CID 11409495) is methyl (2E,4R,5R,6E)-3,5-dimethoxy-4-methyl-7-tributylstannylhepta-2,6-dienoate.
What is the SMILES notation for methyl (2E,4R,5R,6E)-3,5-dimethoxy-4-methyl-7-tributylstannylhepta-2,6-dienoate?
The canonical SMILES for methyl (2E,4R,5R,6E)-3,5-dimethoxy-4-methyl-7-tributylstannylhepta-2,6-dienoate is CCCC[Sn](/C=C/[C@H](OC)[C@@H](C)/C(=C\C(=O)OC)OC)(CCCC)CCCC.
What is the InChIKey of methyl (2E,4R,5R,6E)-3,5-dimethoxy-4-methyl-7-tributylstannylhepta-2,6-dienoate?
The InChIKey is YSNUHRIADZLQLR-JKTAEOTDSA-N. The full InChI is InChI=1S/C11H17O4.3C4H9.Sn/c1-6-9(13-3)8(2)10(14-4)7-11(12)15-5;3*1-3-4-2;/h1,6-9H,2-5H3;3*1,3-4H2,2H3;/b6-1?,10-7+;;;;/t8-,9+;;;;/m1..../s1.
What are the key properties of methyl (2E,4R,5R,6E)-3,5-dimethoxy-4-methyl-7-tributylstannylhepta-2,6-dienoate?
methyl (2E,4R,5R,6E)-3,5-dimethoxy-4-methyl-7-tributylstannylhepta-2,6-dienoate has a molecular weight of 503.31 g/mol, XLogP of 6.29, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4R,5R,6E)-3,5-dimethoxy-4-methyl-7-tributylstannylhepta-2,6-dienoate is sourced from PubChem (CID 11409495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).