(1S,2R,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-4-(methoxymethyl)cyclohexane-1,2-diol

C16H34O6Si — CID 11681830

IUPAC(1S,2R,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-4-(methoxymethyl)cyclohexane-1,2-diol
SMILESCOCO[C@@H]1C[C@H](COC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H34O6Si/c1-16(2,3)23(6,7)22-15-11(9-19-4)8-12(21-10-20-5)13(17)14(15)18/h11-15,17-18H,8-10H2,1-7H3/t11-,12-,13-,14-,15-/m1/s1
InChIKeyTUWURFBQZRWMKS-KJWHEZOQSA-N
MW350.53 g/mol
LogP1.75
Rot. Bonds7

About (1S,2R,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-4-(methoxymethyl)cyclohexane-1,2-diol

(1S,2R,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-4-(methoxymethyl)cyclohexane-1,2-diol (PubChem CID 11681830) has the molecular formula C16H34O6Si and a molecular weight of 350.53 g/mol. Its IUPAC name is (1S,2R,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-4-(methoxymethyl)cyclohexane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-4-(methoxymethyl)cyclohexane-1,2-diol
PubChem CID11681830
Molecular FormulaC16H34O6Si
Molecular Weight350.53 g/mol
Exact Mass350.21
IUPAC Name(1S,2R,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-4-(methoxymethyl)cyclohexane-1,2-diol
SMILESCOCO[C@@H]1C[C@H](COC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H34O6Si/c1-16(2,3)23(6,7)22-15-11(9-19-4)8-12(21-10-20-5)13(17)14(15)18/h11-15,17-18H,8-10H2,1-7H3/t11-,12-,13-,14-,15-/m1/s1
InChIKeyTUWURFBQZRWMKS-KJWHEZOQSA-N
XLogP1.75
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-4-(methoxymethyl)cyclohexane-1,2-diol?
The IUPAC name of (1S,2R,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-4-(methoxymethyl)cyclohexane-1,2-diol (CID 11681830) is (1S,2R,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-4-(methoxymethyl)cyclohexane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-4-(methoxymethyl)cyclohexane-1,2-diol?
The canonical SMILES for (1S,2R,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-4-(methoxymethyl)cyclohexane-1,2-diol is COCO[C@@H]1C[C@H](COC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-4-(methoxymethyl)cyclohexane-1,2-diol?
The InChIKey is TUWURFBQZRWMKS-KJWHEZOQSA-N. The full InChI is InChI=1S/C16H34O6Si/c1-16(2,3)23(6,7)22-15-11(9-19-4)8-12(21-10-20-5)13(17)14(15)18/h11-15,17-18H,8-10H2,1-7H3/t11-,12-,13-,14-,15-/m1/s1.
What are the key properties of (1S,2R,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-4-(methoxymethyl)cyclohexane-1,2-diol?
(1S,2R,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-4-(methoxymethyl)cyclohexane-1,2-diol has a molecular weight of 350.53 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-4-(methoxymethyl)cyclohexane-1,2-diol is sourced from PubChem (CID 11681830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).