(1S,2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-ene-2,3-diol

C13H24O4Si — CID 102377682

IUPAC(1S,2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-ene-2,3-diol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](O)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C13H24O4Si/c1-13(2,3)18(4,5)17-12-9-7-6-8(16-9)10(14)11(12)15/h6-12,14-15H,1-5H3/t8-,9+,10-,11-,12+/m0/s1
InChIKeyCYTGGYBVIKKBON-KZZRWZIVSA-N
MW272.42 g/mol
LogP1.44
Rot. Bonds2

About (1S,2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-ene-2,3-diol

(1S,2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-ene-2,3-diol (PubChem CID 102377682) has the molecular formula C13H24O4Si and a molecular weight of 272.42 g/mol. Its IUPAC name is (1S,2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-ene-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-ene-2,3-diol
PubChem CID102377682
Molecular FormulaC13H24O4Si
Molecular Weight272.42 g/mol
Exact Mass272.14
IUPAC Name(1S,2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-ene-2,3-diol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](O)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C13H24O4Si/c1-13(2,3)18(4,5)17-12-9-7-6-8(16-9)10(14)11(12)15/h6-12,14-15H,1-5H3/t8-,9+,10-,11-,12+/m0/s1
InChIKeyCYTGGYBVIKKBON-KZZRWZIVSA-N
XLogP1.44
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]prop-2-en-1-ol
CID 44397489
(E)-4-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]but-2-en-1-ol
CID 44397485
(E)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]prop-2-en-1-ol
CID 10967661
(2R,3S)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]oxan-3-ol
CID 44397615
(Z)-3-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]prop-2-en-1-ol
CID 44420199
(1R,2R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11242695
(2S,4S)-4-[[(1R,2R,5R)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]pentan-2-ol
CID 10998670
(1S,2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-ene-2,3-diol
CID 11288769
(2S,4S)-4-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]pentan-2-ol
CID 15265974
[(2R,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethenyloxan-2-yl]methanol
CID 56593730
(4aS,6S,7S,8Z,10aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocin-7-ol
CID 12186177
(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-2-prop-2-enyloxan-3-yl]oxypent-2-en-1-ol
CID 101349439

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-ene-2,3-diol?
The IUPAC name of (1S,2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-ene-2,3-diol (CID 102377682) is (1S,2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-ene-2,3-diol.
What is the SMILES notation for (1S,2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-ene-2,3-diol?
The canonical SMILES for (1S,2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-ene-2,3-diol is CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](O)[C@@H]2C=C[C@H]1O2.
What is the InChIKey of (1S,2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-ene-2,3-diol?
The InChIKey is CYTGGYBVIKKBON-KZZRWZIVSA-N. The full InChI is InChI=1S/C13H24O4Si/c1-13(2,3)18(4,5)17-12-9-7-6-8(16-9)10(14)11(12)15/h6-12,14-15H,1-5H3/t8-,9+,10-,11-,12+/m0/s1.
What are the key properties of (1S,2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-ene-2,3-diol?
(1S,2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-ene-2,3-diol has a molecular weight of 272.42 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]oct-6-ene-2,3-diol is sourced from PubChem (CID 102377682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).