methyl (2E,5R,6E)-5-(oxan-2-yloxy)-7-tributylstannylhepta-2,6-dienoate

C25H46O4Sn — CID 71484355

IUPACmethyl (2E,5R,6E)-5-(oxan-2-yloxy)-7-tributylstannylhepta-2,6-dienoate
SMILESCCCC[Sn](/C=C/[C@@H](C/C=C/C(=O)OC)OC1CCCCO1)(CCCC)CCCC
InChIInChI=1S/C13H19O4.3C4H9.Sn/c1-3-11(7-6-8-12(14)15-2)17-13-9-4-5-10-16-13;3*1-3-4-2;/h1,3,6,8,11,13H,4-5,7,9-10H2,2H3;3*1,3-4H2,2H3;/b3-1?,8-6+;;;;/t11-,13?;;;;/m0..../s1
InChIKeyHGGHFFONBMVORH-FWLDGSJASA-N
MW529.35 g/mol
LogP6.96
Rot. Bonds16

About methyl (2E,5R,6E)-5-(oxan-2-yloxy)-7-tributylstannylhepta-2,6-dienoate

methyl (2E,5R,6E)-5-(oxan-2-yloxy)-7-tributylstannylhepta-2,6-dienoate (PubChem CID 71484355) has the molecular formula C25H46O4Sn and a molecular weight of 529.35 g/mol. Its IUPAC name is methyl (2E,5R,6E)-5-(oxan-2-yloxy)-7-tributylstannylhepta-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2E,5R,6E)-5-(oxan-2-yloxy)-7-tributylstannylhepta-2,6-dienoate
PubChem CID71484355
Molecular FormulaC25H46O4Sn
Molecular Weight529.35 g/mol
Exact Mass530.24
IUPAC Namemethyl (2E,5R,6E)-5-(oxan-2-yloxy)-7-tributylstannylhepta-2,6-dienoate
SMILESCCCC[Sn](/C=C/[C@@H](C/C=C/C(=O)OC)OC1CCCCO1)(CCCC)CCCC
InChIInChI=1S/C13H19O4.3C4H9.Sn/c1-3-11(7-6-8-12(14)15-2)17-13-9-4-5-10-16-13;3*1-3-4-2;/h1,3,6,8,11,13H,4-5,7,9-10H2,2H3;3*1,3-4H2,2H3;/b3-1?,8-6+;;;;/t11-,13?;;;;/m0..../s1
InChIKeyHGGHFFONBMVORH-FWLDGSJASA-N
XLogP6.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.35
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2E,5R,6E)-5-(oxan-2-yloxy)-7-tributylstannylhepta-2,6-dienoate with MolForge

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Related Compounds

(3E,6R,9E,12S,14R)-12-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione
CID 11688193
2-(oxan-2-yloxymethyl)-2H-furan-5-one
CID 14432035
(5S)-5-(Tetrahydropyran-2-yloxymethyl)-5H-furan-2-one
CID 14432036
(3E,6R,9E,11R,14R)-11-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione
CID 44604189
methyl (Z,4S)-4-(oxan-2-yloxy)pent-2-enoate
CID 59560731
methyl (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enoate
CID 11481583
(3E,5S,8R,11E,13S,16R)-8,16-dimethyl-5,13-bis(oxan-2-yloxy)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
CID 11826942
propan-2-yl (E)-5-(oxan-2-yloxy)pent-2-enoate
CID 14214411
methyl (E)-6-(oxan-2-yloxy)hex-2-enoate
CID 14462366
ethyl (E)-3-[(4R,6R)-6-methyl-1,3-dioxan-4-yl]prop-2-enoate
CID 15695835
[(2R,5R)-5-(methoxymethoxy)hept-6-en-2-yl] (E,5R)-5-prop-2-enoyloxyhex-2-enoate
CID 44604188
tert-butyl (E)-7-(oxan-2-yloxy)hept-2-enoate
CID 134859999

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5R,6E)-5-(oxan-2-yloxy)-7-tributylstannylhepta-2,6-dienoate?
The IUPAC name of methyl (2E,5R,6E)-5-(oxan-2-yloxy)-7-tributylstannylhepta-2,6-dienoate (CID 71484355) is methyl (2E,5R,6E)-5-(oxan-2-yloxy)-7-tributylstannylhepta-2,6-dienoate.
What is the SMILES notation for methyl (2E,5R,6E)-5-(oxan-2-yloxy)-7-tributylstannylhepta-2,6-dienoate?
The canonical SMILES for methyl (2E,5R,6E)-5-(oxan-2-yloxy)-7-tributylstannylhepta-2,6-dienoate is CCCC[Sn](/C=C/[C@@H](C/C=C/C(=O)OC)OC1CCCCO1)(CCCC)CCCC.
What is the InChIKey of methyl (2E,5R,6E)-5-(oxan-2-yloxy)-7-tributylstannylhepta-2,6-dienoate?
The InChIKey is HGGHFFONBMVORH-FWLDGSJASA-N. The full InChI is InChI=1S/C13H19O4.3C4H9.Sn/c1-3-11(7-6-8-12(14)15-2)17-13-9-4-5-10-16-13;3*1-3-4-2;/h1,3,6,8,11,13H,4-5,7,9-10H2,2H3;3*1,3-4H2,2H3;/b3-1?,8-6+;;;;/t11-,13?;;;;/m0..../s1.
What are the key properties of methyl (2E,5R,6E)-5-(oxan-2-yloxy)-7-tributylstannylhepta-2,6-dienoate?
methyl (2E,5R,6E)-5-(oxan-2-yloxy)-7-tributylstannylhepta-2,6-dienoate has a molecular weight of 529.35 g/mol, XLogP of 6.96, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5R,6E)-5-(oxan-2-yloxy)-7-tributylstannylhepta-2,6-dienoate is sourced from PubChem (CID 71484355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).