(2S,3R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-4-iodo-1-oxaspiro[2.4]hept-4-en-6-ol

C14H21IO3Si — CID 25222925

IUPAC(2S,3R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-4-iodo-1-oxaspiro[2.4]hept-4-en-6-ol
SMILESC#C[C@@H]1O[C@]12C(I)=C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H21IO3Si/c1-7-11-14(17-11)10(15)8-9(16)12(14)18-19(5,6)13(2,3)4/h1,8-9,11-12,16H,2-6H3/t9-,11+,12+,14-/m1/s1
InChIKeyOAISSUCQPQZWCP-GASQSECBSA-N
MW392.31 g/mol
LogP2.84
Rot. Bonds2

About (2S,3R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-4-iodo-1-oxaspiro[2.4]hept-4-en-6-ol

(2S,3R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-4-iodo-1-oxaspiro[2.4]hept-4-en-6-ol (PubChem CID 25222925) has the molecular formula C14H21IO3Si and a molecular weight of 392.31 g/mol. Its IUPAC name is (2S,3R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-4-iodo-1-oxaspiro[2.4]hept-4-en-6-ol.

Molecular Properties

Compound Name(2S,3R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-4-iodo-1-oxaspiro[2.4]hept-4-en-6-ol
PubChem CID25222925
Molecular FormulaC14H21IO3Si
Molecular Weight392.31 g/mol
Exact Mass392.03
IUPAC Name(2S,3R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-4-iodo-1-oxaspiro[2.4]hept-4-en-6-ol
SMILESC#C[C@@H]1O[C@]12C(I)=C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H21IO3Si/c1-7-11-14(17-11)10(15)8-9(16)12(14)18-19(5,6)13(2,3)4/h1,8-9,11-12,16H,2-6H3/t9-,11+,12+,14-/m1/s1
InChIKeyOAISSUCQPQZWCP-GASQSECBSA-N
XLogP2.84
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.31
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-4-iodo-1-oxaspiro[2.4]hept-4-en-6-ol?
The IUPAC name of (2S,3R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-4-iodo-1-oxaspiro[2.4]hept-4-en-6-ol (CID 25222925) is (2S,3R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-4-iodo-1-oxaspiro[2.4]hept-4-en-6-ol.
What is the SMILES notation for (2S,3R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-4-iodo-1-oxaspiro[2.4]hept-4-en-6-ol?
The canonical SMILES for (2S,3R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-4-iodo-1-oxaspiro[2.4]hept-4-en-6-ol is C#C[C@@H]1O[C@]12C(I)=C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,3R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-4-iodo-1-oxaspiro[2.4]hept-4-en-6-ol?
The InChIKey is OAISSUCQPQZWCP-GASQSECBSA-N. The full InChI is InChI=1S/C14H21IO3Si/c1-7-11-14(17-11)10(15)8-9(16)12(14)18-19(5,6)13(2,3)4/h1,8-9,11-12,16H,2-6H3/t9-,11+,12+,14-/m1/s1.
What are the key properties of (2S,3R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-4-iodo-1-oxaspiro[2.4]hept-4-en-6-ol?
(2S,3R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-4-iodo-1-oxaspiro[2.4]hept-4-en-6-ol has a molecular weight of 392.31 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-4-iodo-1-oxaspiro[2.4]hept-4-en-6-ol is sourced from PubChem (CID 25222925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).