(2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-7-iodohept-6-ynyl]-2-methyl-2H-furan-5-one

C18H29IO3Si — CID 10863259

IUPAC(2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-7-iodohept-6-ynyl]-2-methyl-2H-furan-5-one
SMILESC[C@H]1C=C(C[C@@H](CCCC#CI)O[Si](C)(C)C(C)(C)C)C(=O)O1
InChIInChI=1S/C18H29IO3Si/c1-14-12-15(17(20)21-14)13-16(10-8-7-9-11-19)22-23(5,6)18(2,3)4/h12,14,16H,7-8,10,13H2,1-6H3/t14-,16+/m0/s1
InChIKeyATTUEDFNAXTVSG-GOEBONIOSA-N
MW448.42 g/mol
LogP5.20
Rot. Bonds7

About (2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-7-iodohept-6-ynyl]-2-methyl-2H-furan-5-one

(2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-7-iodohept-6-ynyl]-2-methyl-2H-furan-5-one (PubChem CID 10863259) has the molecular formula C18H29IO3Si and a molecular weight of 448.42 g/mol. Its IUPAC name is (2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-7-iodohept-6-ynyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-7-iodohept-6-ynyl]-2-methyl-2H-furan-5-one
PubChem CID10863259
Molecular FormulaC18H29IO3Si
Molecular Weight448.42 g/mol
Exact Mass448.09
IUPAC Name(2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-7-iodohept-6-ynyl]-2-methyl-2H-furan-5-one
SMILESC[C@H]1C=C(C[C@@H](CCCC#CI)O[Si](C)(C)C(C)(C)C)C(=O)O1
InChIInChI=1S/C18H29IO3Si/c1-14-12-15(17(20)21-14)13-16(10-8-7-9-11-19)22-23(5,6)18(2,3)4/h12,14,16H,7-8,10,13H2,1-6H3/t14-,16+/m0/s1
InChIKeyATTUEDFNAXTVSG-GOEBONIOSA-N
XLogP5.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.42
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-7-iodohept-6-ynyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-7-iodohept-6-ynyl]-2-methyl-2H-furan-5-one (CID 10863259) is (2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-7-iodohept-6-ynyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-7-iodohept-6-ynyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-7-iodohept-6-ynyl]-2-methyl-2H-furan-5-one is C[C@H]1C=C(C[C@@H](CCCC#CI)O[Si](C)(C)C(C)(C)C)C(=O)O1.
What is the InChIKey of (2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-7-iodohept-6-ynyl]-2-methyl-2H-furan-5-one?
The InChIKey is ATTUEDFNAXTVSG-GOEBONIOSA-N. The full InChI is InChI=1S/C18H29IO3Si/c1-14-12-15(17(20)21-14)13-16(10-8-7-9-11-19)22-23(5,6)18(2,3)4/h12,14,16H,7-8,10,13H2,1-6H3/t14-,16+/m0/s1.
What are the key properties of (2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-7-iodohept-6-ynyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-7-iodohept-6-ynyl]-2-methyl-2H-furan-5-one has a molecular weight of 448.42 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-7-iodohept-6-ynyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 10863259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).