(1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-4-[3-(methoxymethoxy)propylidene]cyclohexane-1,3-diol

C18H36O6Si — CID 11632236

IUPAC(1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-4-[3-(methoxymethoxy)propylidene]cyclohexane-1,3-diol
SMILESCOCOCC/C=C1\[C@H](O)C[C@](O)(CO)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O6Si/c1-17(2,3)25(5,6)24-16-11-18(21,12-19)10-15(20)14(16)8-7-9-23-13-22-4/h8,15-16,19-21H,7,9-13H2,1-6H3/b14-8+/t15-,16-,18-/m1/s1
InChIKeyPOIUNVBLYVAZPN-RPAYIQBUSA-N
MW376.57 g/mol
LogP2.19
Rot. Bonds8

About (1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-4-[3-(methoxymethoxy)propylidene]cyclohexane-1,3-diol

(1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-4-[3-(methoxymethoxy)propylidene]cyclohexane-1,3-diol (PubChem CID 11632236) has the molecular formula C18H36O6Si and a molecular weight of 376.57 g/mol. Its IUPAC name is (1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-4-[3-(methoxymethoxy)propylidene]cyclohexane-1,3-diol.

Molecular Properties

Compound Name(1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-4-[3-(methoxymethoxy)propylidene]cyclohexane-1,3-diol
PubChem CID11632236
Molecular FormulaC18H36O6Si
Molecular Weight376.57 g/mol
Exact Mass376.23
IUPAC Name(1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-4-[3-(methoxymethoxy)propylidene]cyclohexane-1,3-diol
SMILESCOCOCC/C=C1\[C@H](O)C[C@](O)(CO)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O6Si/c1-17(2,3)25(5,6)24-16-11-18(21,12-19)10-15(20)14(16)8-7-9-23-13-22-4/h8,15-16,19-21H,7,9-13H2,1-6H3/b14-8+/t15-,16-,18-/m1/s1
InChIKeyPOIUNVBLYVAZPN-RPAYIQBUSA-N
XLogP2.19
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-4-[3-(methoxymethoxy)propylidene]cyclohexane-1,3-diol?
The IUPAC name of (1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-4-[3-(methoxymethoxy)propylidene]cyclohexane-1,3-diol (CID 11632236) is (1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-4-[3-(methoxymethoxy)propylidene]cyclohexane-1,3-diol.
What is the SMILES notation for (1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-4-[3-(methoxymethoxy)propylidene]cyclohexane-1,3-diol?
The canonical SMILES for (1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-4-[3-(methoxymethoxy)propylidene]cyclohexane-1,3-diol is COCOCC/C=C1\[C@H](O)C[C@](O)(CO)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-4-[3-(methoxymethoxy)propylidene]cyclohexane-1,3-diol?
The InChIKey is POIUNVBLYVAZPN-RPAYIQBUSA-N. The full InChI is InChI=1S/C18H36O6Si/c1-17(2,3)25(5,6)24-16-11-18(21,12-19)10-15(20)14(16)8-7-9-23-13-22-4/h8,15-16,19-21H,7,9-13H2,1-6H3/b14-8+/t15-,16-,18-/m1/s1.
What are the key properties of (1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-4-[3-(methoxymethoxy)propylidene]cyclohexane-1,3-diol?
(1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-4-[3-(methoxymethoxy)propylidene]cyclohexane-1,3-diol has a molecular weight of 376.57 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-4-[3-(methoxymethoxy)propylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 11632236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).