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

C13H24O3Si — CID 11184432

IUPAC(1S,2R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol
SMILESCC1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H]2[C@@H]1O
InChIInChI=1S/C13H24O3Si/c1-8-7-9(11-12(15-11)10(8)14)16-17(5,6)13(2,3)4/h7,9-12,14H,1-6H3/t9-,10+,11+,12-/m0/s1
InChIKeyYKUCYXNFZSUQJE-QCNOEVLYSA-N
MW256.42 g/mol
LogP2.46
Rot. Bonds2

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

(1S,2R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol (PubChem CID 11184432) has the molecular formula C13H24O3Si and a molecular weight of 256.42 g/mol. Its IUPAC name is (1S,2R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol.

Molecular Properties

Compound Name(1S,2R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol
PubChem CID11184432
Molecular FormulaC13H24O3Si
Molecular Weight256.42 g/mol
Exact Mass256.15
IUPAC Name(1S,2R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol
SMILESCC1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H]2[C@@H]1O
InChIInChI=1S/C13H24O3Si/c1-8-7-9(11-12(15-11)10(8)14)16-17(5,6)13(2,3)4/h7,9-12,14H,1-6H3/t9-,10+,11+,12-/m0/s1
InChIKeyYKUCYXNFZSUQJE-QCNOEVLYSA-N
XLogP2.46
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.42
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,5S,6R)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
CID 10898814
(1S,2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-ene-2,3-diol
CID 11288769
(1S,2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-ene-2,3-diol
CID 102377682
(1R,2R,5S,6S)-3-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
CID 101967074
3-Methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
CID 11686920
(1R,2R,6S)-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol
CID 53888009
(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
(Z)-4-[(2S,3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxiran-2-yl]but-2-en-1-ol
CID 60091594
4-[(2S,3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxiran-2-yl]but-2-en-1-ol
CID 91163292
(2S)-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol
CID 163621499

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol?
The IUPAC name of (1S,2R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol (CID 11184432) is (1S,2R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol.
What is the SMILES notation for (1S,2R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol?
The canonical SMILES for (1S,2R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol is CC1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H]2[C@@H]1O.
What is the InChIKey of (1S,2R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol?
The InChIKey is YKUCYXNFZSUQJE-QCNOEVLYSA-N. The full InChI is InChI=1S/C13H24O3Si/c1-8-7-9(11-12(15-11)10(8)14)16-17(5,6)13(2,3)4/h7,9-12,14H,1-6H3/t9-,10+,11+,12-/m0/s1.
What are the key properties of (1S,2R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol?
(1S,2R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol has a molecular weight of 256.42 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-ol is sourced from PubChem (CID 11184432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).