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

C16H32O4Si — CID 18650455

IUPAC[(1R,2R,3S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol
SMILESCOC[C@H]1[C@@H]2CC[C@@](CO[Si](C)(C)C(C)(C)C)(O2)[C@H]1CO
InChIInChI=1S/C16H32O4Si/c1-15(2,3)21(5,6)19-11-16-8-7-14(20-16)12(10-18-4)13(16)9-17/h12-14,17H,7-11H2,1-6H3/t12-,13+,14+,16+/m1/s1
InChIKeyCNYRBWCAYUVLEE-HOSILWTGSA-N
MW316.51 g/mol
LogP2.81
Rot. Bonds6

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

[(1R,2R,3S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol (PubChem CID 18650455) has the molecular formula C16H32O4Si and a molecular weight of 316.51 g/mol. Its IUPAC name is [(1R,2R,3S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol.

Molecular Properties

Compound Name[(1R,2R,3S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol
PubChem CID18650455
Molecular FormulaC16H32O4Si
Molecular Weight316.51 g/mol
Exact Mass316.21
IUPAC Name[(1R,2R,3S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol
SMILESCOC[C@H]1[C@@H]2CC[C@@](CO[Si](C)(C)C(C)(C)C)(O2)[C@H]1CO
InChIInChI=1S/C16H32O4Si/c1-15(2,3)21(5,6)19-11-16-8-7-14(20-16)12(10-18-4)13(16)9-17/h12-14,17H,7-11H2,1-6H3/t12-,13+,14+,16+/m1/s1
InChIKeyCNYRBWCAYUVLEE-HOSILWTGSA-N
XLogP2.81
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol?
The IUPAC name of [(1R,2R,3S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol (CID 18650455) is [(1R,2R,3S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol.
What is the SMILES notation for [(1R,2R,3S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol?
The canonical SMILES for [(1R,2R,3S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol is COC[C@H]1[C@@H]2CC[C@@](CO[Si](C)(C)C(C)(C)C)(O2)[C@H]1CO.
What is the InChIKey of [(1R,2R,3S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol?
The InChIKey is CNYRBWCAYUVLEE-HOSILWTGSA-N. The full InChI is InChI=1S/C16H32O4Si/c1-15(2,3)21(5,6)19-11-16-8-7-14(20-16)12(10-18-4)13(16)9-17/h12-14,17H,7-11H2,1-6H3/t12-,13+,14+,16+/m1/s1.
What are the key properties of [(1R,2R,3S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol?
[(1R,2R,3S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol has a molecular weight of 316.51 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol is sourced from PubChem (CID 18650455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).