(1R,2R,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-9-oxabicyclo[3.3.1]nonane-1,4-diol

C22H36O6Si — CID 11654764

IUPAC(1R,2R,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-9-oxabicyclo[3.3.1]nonane-1,4-diol
SMILESCOc1ccc(CO[C@@H]2[C@@H](O)[C@@H]3CCC[C@@](O)(O3)[C@@H]2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C22H36O6Si/c1-21(2,3)29(5,6)28-20-19(18(23)17-8-7-13-22(20,24)27-17)26-14-15-9-11-16(25-4)12-10-15/h9-12,17-20,23-24H,7-8,13-14H2,1-6H3/t17-,18-,19+,20+,22+/m0/s1
InChIKeyVEJKOUQLYNMAJL-UDGWLPKNSA-N
MW424.61 g/mol
LogP3.60
Rot. Bonds6

About (1R,2R,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-9-oxabicyclo[3.3.1]nonane-1,4-diol

(1R,2R,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-9-oxabicyclo[3.3.1]nonane-1,4-diol (PubChem CID 11654764) has the molecular formula C22H36O6Si and a molecular weight of 424.61 g/mol. Its IUPAC name is (1R,2R,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-9-oxabicyclo[3.3.1]nonane-1,4-diol.

Molecular Properties

Compound Name(1R,2R,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-9-oxabicyclo[3.3.1]nonane-1,4-diol
PubChem CID11654764
Molecular FormulaC22H36O6Si
Molecular Weight424.61 g/mol
Exact Mass424.23
IUPAC Name(1R,2R,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-9-oxabicyclo[3.3.1]nonane-1,4-diol
SMILESCOc1ccc(CO[C@@H]2[C@@H](O)[C@@H]3CCC[C@@](O)(O3)[C@@H]2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C22H36O6Si/c1-21(2,3)29(5,6)28-20-19(18(23)17-8-7-13-22(20,24)27-17)26-14-15-9-11-16(25-4)12-10-15/h9-12,17-20,23-24H,7-8,13-14H2,1-6H3/t17-,18-,19+,20+,22+/m0/s1
InChIKeyVEJKOUQLYNMAJL-UDGWLPKNSA-N
XLogP3.60
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-9-oxabicyclo[3.3.1]nonane-1,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-9-oxabicyclo[3.3.1]nonane-1,4-diol?
The IUPAC name of (1R,2R,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-9-oxabicyclo[3.3.1]nonane-1,4-diol (CID 11654764) is (1R,2R,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-9-oxabicyclo[3.3.1]nonane-1,4-diol.
What is the SMILES notation for (1R,2R,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-9-oxabicyclo[3.3.1]nonane-1,4-diol?
The canonical SMILES for (1R,2R,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-9-oxabicyclo[3.3.1]nonane-1,4-diol is COc1ccc(CO[C@@H]2[C@@H](O)[C@@H]3CCC[C@@](O)(O3)[C@@H]2O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (1R,2R,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-9-oxabicyclo[3.3.1]nonane-1,4-diol?
The InChIKey is VEJKOUQLYNMAJL-UDGWLPKNSA-N. The full InChI is InChI=1S/C22H36O6Si/c1-21(2,3)29(5,6)28-20-19(18(23)17-8-7-13-22(20,24)27-17)26-14-15-9-11-16(25-4)12-10-15/h9-12,17-20,23-24H,7-8,13-14H2,1-6H3/t17-,18-,19+,20+,22+/m0/s1.
What are the key properties of (1R,2R,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-9-oxabicyclo[3.3.1]nonane-1,4-diol?
(1R,2R,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-9-oxabicyclo[3.3.1]nonane-1,4-diol has a molecular weight of 424.61 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-9-oxabicyclo[3.3.1]nonane-1,4-diol is sourced from PubChem (CID 11654764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).