(2R,3S,4S,5S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-cyclohexylprop-2-enoxy]-6-methoxyoxane-3,4-diol

C22H42O6Si — CID 166177094

IUPAC(2R,3S,4S,5S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-cyclohexylprop-2-enoxy]-6-methoxyoxane-3,4-diol
SMILESC=C[C@H](O[C@@H]1[C@@H](OC)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)C1CCCCC1
InChIInChI=1S/C22H42O6Si/c1-8-16(15-12-10-9-11-13-15)27-20-19(24)18(23)17(28-21(20)25-5)14-26-29(6,7)22(2,3)4/h8,15-21,23-24H,1,9-14H2,2-7H3/t16-,17+,18+,19-,20-,21-/m0/s1
InChIKeyDWKFLAKHTIRTBR-XUDSTZEESA-N
MW430.66 g/mol
LogP3.62
Rot. Bonds8

About (2R,3S,4S,5S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-cyclohexylprop-2-enoxy]-6-methoxyoxane-3,4-diol

(2R,3S,4S,5S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-cyclohexylprop-2-enoxy]-6-methoxyoxane-3,4-diol (PubChem CID 166177094) has the molecular formula C22H42O6Si and a molecular weight of 430.66 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-cyclohexylprop-2-enoxy]-6-methoxyoxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-cyclohexylprop-2-enoxy]-6-methoxyoxane-3,4-diol
PubChem CID166177094
Molecular FormulaC22H42O6Si
Molecular Weight430.66 g/mol
Exact Mass430.28
IUPAC Name(2R,3S,4S,5S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-cyclohexylprop-2-enoxy]-6-methoxyoxane-3,4-diol
SMILESC=C[C@H](O[C@@H]1[C@@H](OC)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)C1CCCCC1
InChIInChI=1S/C22H42O6Si/c1-8-16(15-12-10-9-11-13-15)27-20-19(24)18(23)17(28-21(20)25-5)14-26-29(6,7)22(2,3)4/h8,15-21,23-24H,1,9-14H2,2-7H3/t16-,17+,18+,19-,20-,21-/m0/s1
InChIKeyDWKFLAKHTIRTBR-XUDSTZEESA-N
XLogP3.62
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.66
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-cyclohexylprop-2-enoxy]-6-methoxyoxane-3,4-diol?
The IUPAC name of (2R,3S,4S,5S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-cyclohexylprop-2-enoxy]-6-methoxyoxane-3,4-diol (CID 166177094) is (2R,3S,4S,5S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-cyclohexylprop-2-enoxy]-6-methoxyoxane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-cyclohexylprop-2-enoxy]-6-methoxyoxane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-cyclohexylprop-2-enoxy]-6-methoxyoxane-3,4-diol is C=C[C@H](O[C@@H]1[C@@H](OC)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)C1CCCCC1.
What is the InChIKey of (2R,3S,4S,5S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-cyclohexylprop-2-enoxy]-6-methoxyoxane-3,4-diol?
The InChIKey is DWKFLAKHTIRTBR-XUDSTZEESA-N. The full InChI is InChI=1S/C22H42O6Si/c1-8-16(15-12-10-9-11-13-15)27-20-19(24)18(23)17(28-21(20)25-5)14-26-29(6,7)22(2,3)4/h8,15-21,23-24H,1,9-14H2,2-7H3/t16-,17+,18+,19-,20-,21-/m0/s1.
What are the key properties of (2R,3S,4S,5S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-cyclohexylprop-2-enoxy]-6-methoxyoxane-3,4-diol?
(2R,3S,4S,5S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-cyclohexylprop-2-enoxy]-6-methoxyoxane-3,4-diol has a molecular weight of 430.66 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S)-1-cyclohexylprop-2-enoxy]-6-methoxyoxane-3,4-diol is sourced from PubChem (CID 166177094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).