[(1S,2R,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol

C14H26O3Si — CID 10468378

IUPAC[(1S,2R,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@H](CO)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C14H26O3Si/c1-14(2,3)18(4,5)16-9-11-10(8-15)12-6-7-13(11)17-12/h6-7,10-13,15H,8-9H2,1-5H3/t10-,11+,12-,13+/m0/s1
InChIKeyPXMRMDWUQBZPOK-QNWHQSFQSA-N
MW270.44 g/mol
LogP2.57
Rot. Bonds4

About [(1S,2R,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol

[(1S,2R,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol (PubChem CID 10468378) has the molecular formula C14H26O3Si and a molecular weight of 270.44 g/mol. Its IUPAC name is [(1S,2R,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol.

Molecular Properties

Compound Name[(1S,2R,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
PubChem CID10468378
Molecular FormulaC14H26O3Si
Molecular Weight270.44 g/mol
Exact Mass270.17
IUPAC Name[(1S,2R,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@H](CO)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C14H26O3Si/c1-14(2,3)18(4,5)16-9-11-10(8-15)12-6-7-13(11)17-12/h6-7,10-13,15H,8-9H2,1-5H3/t10-,11+,12-,13+/m0/s1
InChIKeyPXMRMDWUQBZPOK-QNWHQSFQSA-N
XLogP2.57
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 52.57
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'}

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Related Compounds

[3-(Hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
CID 494715
[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
CID 10241040
[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
CID 12042021
[(1S,2S,3R,4R)-1-methyl-3-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methoxy-tri(propan-2-yl)silane
CID 15174750
[(1S,2S,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
CID 101628988
[(1S,2S,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methoxy-tri(propan-2-yl)silane
CID 134887451
Tri(propan-2-yl)-[[3-[tri(propan-2-yl)silyloxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methoxy]silane
CID 162415651
[(2R,3S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
CID 90662643
[(3R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
CID 363795
(3-Ethenyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol
CID 130147801
[(1S,2S,3S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
CID 11263530
3,6-Epoxy-4-hydroxymethyl-5-(1-hydroxy-1-methylethyl)-1-cyclohexene
CID 12515808

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol?
The IUPAC name of [(1S,2R,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol (CID 10468378) is [(1S,2R,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol.
What is the SMILES notation for [(1S,2R,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol?
The canonical SMILES for [(1S,2R,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol is CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H](CO)[C@@H]2C=C[C@H]1O2.
What is the InChIKey of [(1S,2R,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol?
The InChIKey is PXMRMDWUQBZPOK-QNWHQSFQSA-N. The full InChI is InChI=1S/C14H26O3Si/c1-14(2,3)18(4,5)16-9-11-10(8-15)12-6-7-13(11)17-12/h6-7,10-13,15H,8-9H2,1-5H3/t10-,11+,12-,13+/m0/s1.
What are the key properties of [(1S,2R,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol?
[(1S,2R,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol has a molecular weight of 270.44 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol is sourced from PubChem (CID 10468378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).