(2R)-2-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl]-4-(methoxymethoxy)-2,3-dihydropyran-6-one

C18H31IO5Si — CID 11488533

IUPAC(2R)-2-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl]-4-(methoxymethoxy)-2,3-dihydropyran-6-one
SMILESCOCOC1=CC(=O)O[C@H](C[C@@H](C/C=C/I)O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C18H31IO5Si/c1-18(2,3)25(5,6)24-14(8-7-9-19)10-16-11-15(22-13-21-4)12-17(20)23-16/h7,9,12,14,16H,8,10-11,13H2,1-6H3/b9-7+/t14-,16-/m1/s1
InChIKeyYXJJARYVVGZDDJ-JNYVMKGUSA-N
MW482.43 g/mol
LogP4.93
Rot. Bonds9

About (2R)-2-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl]-4-(methoxymethoxy)-2,3-dihydropyran-6-one

(2R)-2-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl]-4-(methoxymethoxy)-2,3-dihydropyran-6-one (PubChem CID 11488533) has the molecular formula C18H31IO5Si and a molecular weight of 482.43 g/mol. Its IUPAC name is (2R)-2-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl]-4-(methoxymethoxy)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl]-4-(methoxymethoxy)-2,3-dihydropyran-6-one
PubChem CID11488533
Molecular FormulaC18H31IO5Si
Molecular Weight482.43 g/mol
Exact Mass482.10
IUPAC Name(2R)-2-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl]-4-(methoxymethoxy)-2,3-dihydropyran-6-one
SMILESCOCOC1=CC(=O)O[C@H](C[C@@H](C/C=C/I)O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C18H31IO5Si/c1-18(2,3)25(5,6)24-14(8-7-9-19)10-16-11-15(22-13-21-4)12-17(20)23-16/h7,9,12,14,16H,8,10-11,13H2,1-6H3/b9-7+/t14-,16-/m1/s1
InChIKeyYXJJARYVVGZDDJ-JNYVMKGUSA-N
XLogP4.93
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl]-4-(methoxymethoxy)-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl]-4-(methoxymethoxy)-2,3-dihydropyran-6-one (CID 11488533) is (2R)-2-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl]-4-(methoxymethoxy)-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl]-4-(methoxymethoxy)-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl]-4-(methoxymethoxy)-2,3-dihydropyran-6-one is COCOC1=CC(=O)O[C@H](C[C@@H](C/C=C/I)O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (2R)-2-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl]-4-(methoxymethoxy)-2,3-dihydropyran-6-one?
The InChIKey is YXJJARYVVGZDDJ-JNYVMKGUSA-N. The full InChI is InChI=1S/C18H31IO5Si/c1-18(2,3)25(5,6)24-14(8-7-9-19)10-16-11-15(22-13-21-4)12-17(20)23-16/h7,9,12,14,16H,8,10-11,13H2,1-6H3/b9-7+/t14-,16-/m1/s1.
What are the key properties of (2R)-2-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl]-4-(methoxymethoxy)-2,3-dihydropyran-6-one?
(2R)-2-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl]-4-(methoxymethoxy)-2,3-dihydropyran-6-one has a molecular weight of 482.43 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enyl]-4-(methoxymethoxy)-2,3-dihydropyran-6-one is sourced from PubChem (CID 11488533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).