(2S,3R,6S,7R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(hydroxymethyl)-2,7-dimethyloxepane-3,6-diol

C16H34O5Si — CID 51050895

IUPAC(2S,3R,6S,7R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(hydroxymethyl)-2,7-dimethyloxepane-3,6-diol
SMILESCC(C)(C)[Si](C)(C)OC[C@]1(C)O[C@](C)(CO)[C@@H](O)CC[C@H]1O
InChIInChI=1S/C16H34O5Si/c1-14(2,3)22(6,7)20-11-16(5)13(19)9-8-12(18)15(4,10-17)21-16/h12-13,17-19H,8-11H2,1-7H3/t12-,13+,15+,16-/m0/s1
InChIKeyOGLPUPLYMLTCHJ-XNISGKROSA-N
MW334.53 g/mol
LogP2.05
Rot. Bonds4

About (2S,3R,6S,7R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(hydroxymethyl)-2,7-dimethyloxepane-3,6-diol

(2S,3R,6S,7R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(hydroxymethyl)-2,7-dimethyloxepane-3,6-diol (PubChem CID 51050895) has the molecular formula C16H34O5Si and a molecular weight of 334.53 g/mol. Its IUPAC name is (2S,3R,6S,7R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(hydroxymethyl)-2,7-dimethyloxepane-3,6-diol.

Molecular Properties

Compound Name(2S,3R,6S,7R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(hydroxymethyl)-2,7-dimethyloxepane-3,6-diol
PubChem CID51050895
Molecular FormulaC16H34O5Si
Molecular Weight334.53 g/mol
Exact Mass334.22
IUPAC Name(2S,3R,6S,7R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(hydroxymethyl)-2,7-dimethyloxepane-3,6-diol
SMILESCC(C)(C)[Si](C)(C)OC[C@]1(C)O[C@](C)(CO)[C@@H](O)CC[C@H]1O
InChIInChI=1S/C16H34O5Si/c1-14(2,3)22(6,7)20-11-16(5)13(19)9-8-12(18)15(4,10-17)21-16/h12-13,17-19H,8-11H2,1-7H3/t12-,13+,15+,16-/m0/s1
InChIKeyOGLPUPLYMLTCHJ-XNISGKROSA-N
XLogP2.05
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (2S,3R,6S,7R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(hydroxymethyl)-2,7-dimethyloxepane-3,6-diol?
The IUPAC name of (2S,3R,6S,7R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(hydroxymethyl)-2,7-dimethyloxepane-3,6-diol (CID 51050895) is (2S,3R,6S,7R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(hydroxymethyl)-2,7-dimethyloxepane-3,6-diol.
What is the SMILES notation for (2S,3R,6S,7R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(hydroxymethyl)-2,7-dimethyloxepane-3,6-diol?
The canonical SMILES for (2S,3R,6S,7R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(hydroxymethyl)-2,7-dimethyloxepane-3,6-diol is CC(C)(C)[Si](C)(C)OC[C@]1(C)O[C@](C)(CO)[C@@H](O)CC[C@H]1O.
What is the InChIKey of (2S,3R,6S,7R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(hydroxymethyl)-2,7-dimethyloxepane-3,6-diol?
The InChIKey is OGLPUPLYMLTCHJ-XNISGKROSA-N. The full InChI is InChI=1S/C16H34O5Si/c1-14(2,3)22(6,7)20-11-16(5)13(19)9-8-12(18)15(4,10-17)21-16/h12-13,17-19H,8-11H2,1-7H3/t12-,13+,15+,16-/m0/s1.
What are the key properties of (2S,3R,6S,7R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(hydroxymethyl)-2,7-dimethyloxepane-3,6-diol?
(2S,3R,6S,7R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(hydroxymethyl)-2,7-dimethyloxepane-3,6-diol has a molecular weight of 334.53 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S,7R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(hydroxymethyl)-2,7-dimethyloxepane-3,6-diol is sourced from PubChem (CID 51050895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).