(1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-7-oxabicyclo[4.1.0]hept-3-en-2-ol

C12H21IO3Si — CID 11003118

IUPAC(1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-7-oxabicyclo[4.1.0]hept-3-en-2-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=C(I)C(O)[C@H]2O[C@H]21
InChIInChI=1S/C12H21IO3Si/c1-12(2,3)17(4,5)16-8-6-7(13)9(14)11-10(8)15-11/h6,8-11,14H,1-5H3/t8-,9?,10+,11-/m1/s1
InChIKeyYLKIWOYLLAFLNG-TVTJGUELSA-N
MW368.29 g/mol
LogP2.84
Rot. Bonds2

About (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-7-oxabicyclo[4.1.0]hept-3-en-2-ol

(1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-7-oxabicyclo[4.1.0]hept-3-en-2-ol (PubChem CID 11003118) has the molecular formula C12H21IO3Si and a molecular weight of 368.29 g/mol. Its IUPAC name is (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-7-oxabicyclo[4.1.0]hept-3-en-2-ol.

Molecular Properties

Compound Name(1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-7-oxabicyclo[4.1.0]hept-3-en-2-ol
PubChem CID11003118
Molecular FormulaC12H21IO3Si
Molecular Weight368.29 g/mol
Exact Mass368.03
IUPAC Name(1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-7-oxabicyclo[4.1.0]hept-3-en-2-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=C(I)C(O)[C@H]2O[C@H]21
InChIInChI=1S/C12H21IO3Si/c1-12(2,3)17(4,5)16-8-6-7(13)9(14)11-10(8)15-11/h6,8-11,14H,1-5H3/t8-,9?,10+,11-/m1/s1
InChIKeyYLKIWOYLLAFLNG-TVTJGUELSA-N
XLogP2.84
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
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'}

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Related Compounds

(1R,4R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclohex-2-en-1-ol
CID 53474127
(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclohex-2-en-1-ol
CID 139249221
(1S,2R,3S)-4-[hydroxy(dimethyl)silyl]-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol
CID 58805452
(2S,3S)-1-[hydroxy(dimethyl)silyl]-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol
CID 58805469
(2R,3S)-4-[hydroxy(dimethyl)silyl]-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol
CID 58969265
(1S,2R,3S,6R)-4-[hydroxy(dimethyl)silyl]-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol
CID 9990439
(1S,2S,3S,6S)-1-[hydroxy(dimethyl)silyl]-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol
CID 10013093
(1S,2S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-ol
CID 10705354
(1R,2R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol
CID 10858105
(1S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-ol
CID 11023186
(1S,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxycyclohex-2-en-1-ol
CID 11129004
(1S,2R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol
CID 11184432

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-7-oxabicyclo[4.1.0]hept-3-en-2-ol?
The IUPAC name of (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-7-oxabicyclo[4.1.0]hept-3-en-2-ol (CID 11003118) is (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-7-oxabicyclo[4.1.0]hept-3-en-2-ol.
What is the SMILES notation for (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-7-oxabicyclo[4.1.0]hept-3-en-2-ol?
The canonical SMILES for (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-7-oxabicyclo[4.1.0]hept-3-en-2-ol is CC(C)(C)[Si](C)(C)O[C@@H]1C=C(I)C(O)[C@H]2O[C@H]21.
What is the InChIKey of (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-7-oxabicyclo[4.1.0]hept-3-en-2-ol?
The InChIKey is YLKIWOYLLAFLNG-TVTJGUELSA-N. The full InChI is InChI=1S/C12H21IO3Si/c1-12(2,3)17(4,5)16-8-6-7(13)9(14)11-10(8)15-11/h6,8-11,14H,1-5H3/t8-,9?,10+,11-/m1/s1.
What are the key properties of (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-7-oxabicyclo[4.1.0]hept-3-en-2-ol?
(1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-7-oxabicyclo[4.1.0]hept-3-en-2-ol has a molecular weight of 368.29 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 (1R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-7-oxabicyclo[4.1.0]hept-3-en-2-ol is sourced from PubChem (CID 11003118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).