(1S,3S,4R,5S,7S,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dioxatricyclo[3.3.1.13,7]decane-1,3-diol

C20H40O6Si2 — CID 139060551

IUPAC(1S,3S,4R,5S,7S,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dioxatricyclo[3.3.1.13,7]decane-1,3-diol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2C[C@]3(O)O[C@@]1(O)C[C@H](O2)[C@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O6Si2/c1-17(2,3)27(7,8)24-15-13-11-20(22)16(25-28(9,10)18(4,5)6)14(23-13)12-19(15,21)26-20/h13-16,21-22H,11-12H2,1-10H3/t13-,14-,15+,16+,19-,20-/m0/s1
InChIKeyCSQLLGYQYDXYHP-WYDAQNGTSA-N
MW432.71 g/mol
LogP3.74
Rot. Bonds4

About (1S,3S,4R,5S,7S,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dioxatricyclo[3.3.1.13,7]decane-1,3-diol

(1S,3S,4R,5S,7S,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dioxatricyclo[3.3.1.13,7]decane-1,3-diol (PubChem CID 139060551) has the molecular formula C20H40O6Si2 and a molecular weight of 432.71 g/mol. Its IUPAC name is (1S,3S,4R,5S,7S,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dioxatricyclo[3.3.1.13,7]decane-1,3-diol.

Molecular Properties

Compound Name(1S,3S,4R,5S,7S,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dioxatricyclo[3.3.1.13,7]decane-1,3-diol
PubChem CID139060551
Molecular FormulaC20H40O6Si2
Molecular Weight432.71 g/mol
Exact Mass432.24
IUPAC Name(1S,3S,4R,5S,7S,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dioxatricyclo[3.3.1.13,7]decane-1,3-diol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2C[C@]3(O)O[C@@]1(O)C[C@H](O2)[C@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O6Si2/c1-17(2,3)27(7,8)24-15-13-11-20(22)16(25-28(9,10)18(4,5)6)14(23-13)12-19(15,21)26-20/h13-16,21-22H,11-12H2,1-10H3/t13-,14-,15+,16+,19-,20-/m0/s1
InChIKeyCSQLLGYQYDXYHP-WYDAQNGTSA-N
XLogP3.74
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.71
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,3S,4R,5S,7S,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dioxatricyclo[3.3.1.13,7]decane-1,3-diol with MolForge

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Related Compounds

tert-butyl-dimethyl-[[(5R)-6-oxabicyclo[3.1.0]hexan-3-yl]oxy]silane
CID 89397580
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CID 10046713
(1R,2R,3S,4R,5R)-4-azido-3-[tert-butyl(dimethyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octane-2,4-diol
CID 101437067
(1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,10-trimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-ol
CID 11057127
trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(hydroxymethyl)cyclohexane-1,4-diol
CID 11761328
tert-butyl-dimethyl-[[(1R,4S,8S)-9-oxabicyclo[6.1.0]nonan-4-yl]oxy]silane
CID 140674612
4-[tert-butyl(dimethyl)silyl]oxy-1-(2-hydroxyethyl)cyclohexan-1-ol
CID 11097760
(1R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4-methylidenecyclohexane-1,3-diol
CID 89472494
(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-ethenylcyclopent-2-en-1-ol
CID 11746757
3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-oxabicyclo[3.2.1]octan-3-ol
CID 171955847
(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylpyrrolidine-1,2-dicarboxylic acid
CID 67123094
(5R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,8-trimethyl-1,3,10-trioxaspiro[4.5]decan-8-ol
CID 101133967

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,5S,7S,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dioxatricyclo[3.3.1.13,7]decane-1,3-diol?
The IUPAC name of (1S,3S,4R,5S,7S,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dioxatricyclo[3.3.1.13,7]decane-1,3-diol (CID 139060551) is (1S,3S,4R,5S,7S,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dioxatricyclo[3.3.1.13,7]decane-1,3-diol.
What is the SMILES notation for (1S,3S,4R,5S,7S,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dioxatricyclo[3.3.1.13,7]decane-1,3-diol?
The canonical SMILES for (1S,3S,4R,5S,7S,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dioxatricyclo[3.3.1.13,7]decane-1,3-diol is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2C[C@]3(O)O[C@@]1(O)C[C@H](O2)[C@H]3O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,3S,4R,5S,7S,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dioxatricyclo[3.3.1.13,7]decane-1,3-diol?
The InChIKey is CSQLLGYQYDXYHP-WYDAQNGTSA-N. The full InChI is InChI=1S/C20H40O6Si2/c1-17(2,3)27(7,8)24-15-13-11-20(22)16(25-28(9,10)18(4,5)6)14(23-13)12-19(15,21)26-20/h13-16,21-22H,11-12H2,1-10H3/t13-,14-,15+,16+,19-,20-/m0/s1.
What are the key properties of (1S,3S,4R,5S,7S,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dioxatricyclo[3.3.1.13,7]decane-1,3-diol?
(1S,3S,4R,5S,7S,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dioxatricyclo[3.3.1.13,7]decane-1,3-diol has a molecular weight of 432.71 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,5S,7S,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dioxatricyclo[3.3.1.13,7]decane-1,3-diol is sourced from PubChem (CID 139060551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).