(1R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-iodo-6-methylcyclohex-2-en-1-ol

C13H25IO2Si — CID 53388758

IUPAC(1R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-iodo-6-methylcyclohex-2-en-1-ol
SMILESC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC=C(I)[C@@H]1O
InChIInChI=1S/C13H25IO2Si/c1-9-11(8-7-10(14)12(9)15)16-17(5,6)13(2,3)4/h7,9,11-12,15H,8H2,1-6H3/t9-,11-,12-/m1/s1
InChIKeyMRGBCHRHFGKBCP-YUSALJHKSA-N
MW368.33 g/mol
LogP4.10
Rot. Bonds2

About (1R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-iodo-6-methylcyclohex-2-en-1-ol

(1R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-iodo-6-methylcyclohex-2-en-1-ol (PubChem CID 53388758) has the molecular formula C13H25IO2Si and a molecular weight of 368.33 g/mol. Its IUPAC name is (1R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-iodo-6-methylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-iodo-6-methylcyclohex-2-en-1-ol
PubChem CID53388758
Molecular FormulaC13H25IO2Si
Molecular Weight368.33 g/mol
Exact Mass368.07
IUPAC Name(1R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-iodo-6-methylcyclohex-2-en-1-ol
SMILESC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC=C(I)[C@@H]1O
InChIInChI=1S/C13H25IO2Si/c1-9-11(8-7-10(14)12(9)15)16-17(5,6)13(2,3)4/h7,9,11-12,15H,8H2,1-6H3/t9-,11-,12-/m1/s1
InChIKeyMRGBCHRHFGKBCP-YUSALJHKSA-N
XLogP4.10
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclopent-3-en-1-ol
CID 60170022
(1E,3R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-ol
CID 134953226
(E,2R,5R,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-3-ene-1,5-diol
CID 14525995
(1E,4R,5R,6E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,5,7-trimethylocta-1,6-dien-4-ol
CID 17755058
(1E,4R,5R,7E)-9-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,5,7-trimethylnona-1,7-dien-4-ol
CID 60153332
(1Z,4S,6S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-1-iodo-5,5-dimethylnona-1,7-dien-4-ol
CID 101897818
[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclopent-2-en-1-yl]methanol
CID 102247057
[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]methanol
CID 134859641
(E,2R,3S,6S)-2,4,6-trimethyl-7-tri(propan-2-yl)silyloxyhept-4-ene-1,3-diol
CID 134863671
[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclopent-2-en-1-yl]methanol
CID 135010059
(4S,5E,7S,8R,9E)-7-ethyl-10-iodo-5,9-dimethyl-8-triethylsilyloxydeca-1,5,9-trien-4-ol
CID 138977130
(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-iodocyclohex-2-en-1-ol
CID 139249221

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-iodo-6-methylcyclohex-2-en-1-ol?
The IUPAC name of (1R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-iodo-6-methylcyclohex-2-en-1-ol (CID 53388758) is (1R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-iodo-6-methylcyclohex-2-en-1-ol.
What is the SMILES notation for (1R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-iodo-6-methylcyclohex-2-en-1-ol?
The canonical SMILES for (1R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-iodo-6-methylcyclohex-2-en-1-ol is C[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC=C(I)[C@@H]1O.
What is the InChIKey of (1R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-iodo-6-methylcyclohex-2-en-1-ol?
The InChIKey is MRGBCHRHFGKBCP-YUSALJHKSA-N. The full InChI is InChI=1S/C13H25IO2Si/c1-9-11(8-7-10(14)12(9)15)16-17(5,6)13(2,3)4/h7,9,11-12,15H,8H2,1-6H3/t9-,11-,12-/m1/s1.
What are the key properties of (1R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-iodo-6-methylcyclohex-2-en-1-ol?
(1R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-iodo-6-methylcyclohex-2-en-1-ol has a molecular weight of 368.33 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-iodo-6-methylcyclohex-2-en-1-ol is sourced from PubChem (CID 53388758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).