6-[(E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enyl]-2,2-dimethyl-1,3-dioxin-4-one

C25H47IO5Si2 — CID 11250485

IUPAC6-[(E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC1(C)OC(=O)C=C(C[C@@H](C[C@@H](C/C=C/I)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C25H47IO5Si2/c1-23(2,3)32(9,10)30-19(14-13-15-26)16-21(31-33(11,12)24(4,5)6)17-20-18-22(27)29-25(7,8)28-20/h13,15,18-19,21H,14,16-17H2,1-12H3/b15-13+/t19-,21-/m1/s1
InChIKeyMNPRRTWBPGIYQK-CQRFJCNGSA-N
MW610.72 g/mol
LogP8.08
Rot. Bonds10

About 6-[(E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enyl]-2,2-dimethyl-1,3-dioxin-4-one

6-[(E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enyl]-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 11250485) has the molecular formula C25H47IO5Si2 and a molecular weight of 610.72 g/mol. Its IUPAC name is 6-[(E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enyl]-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-[(E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enyl]-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID11250485
Molecular FormulaC25H47IO5Si2
Molecular Weight610.72 g/mol
Exact Mass610.20
IUPAC Name6-[(E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC1(C)OC(=O)C=C(C[C@@H](C[C@@H](C/C=C/I)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C25H47IO5Si2/c1-23(2,3)32(9,10)30-19(14-13-15-26)16-21(31-33(11,12)24(4,5)6)17-20-18-22(27)29-25(7,8)28-20/h13,15,18-19,21H,14,16-17H2,1-12H3/b15-13+/t19-,21-/m1/s1
InChIKeyMNPRRTWBPGIYQK-CQRFJCNGSA-N
XLogP8.08
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enyl]-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-[(E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enyl]-2,2-dimethyl-1,3-dioxin-4-one (CID 11250485) is 6-[(E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enyl]-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-[(E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enyl]-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-[(E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enyl]-2,2-dimethyl-1,3-dioxin-4-one is CC1(C)OC(=O)C=C(C[C@@H](C[C@@H](C/C=C/I)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of 6-[(E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enyl]-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is MNPRRTWBPGIYQK-CQRFJCNGSA-N. The full InChI is InChI=1S/C25H47IO5Si2/c1-23(2,3)32(9,10)30-19(14-13-15-26)16-21(31-33(11,12)24(4,5)6)17-20-18-22(27)29-25(7,8)28-20/h13,15,18-19,21H,14,16-17H2,1-12H3/b15-13+/t19-,21-/m1/s1.
What are the key properties of 6-[(E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enyl]-2,2-dimethyl-1,3-dioxin-4-one?
6-[(E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enyl]-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 610.72 g/mol, XLogP of 8.08, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enyl]-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 11250485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).