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

C17H34O4Si — CID 58906141

IUPAC(1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-butylidene-1-(hydroxymethyl)cyclohexane-1,3-diol
SMILESCCC/C=C1\[C@H](O)C[C@](O)(CO)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O4Si/c1-7-8-9-13-14(19)10-17(20,12-18)11-15(13)21-22(5,6)16(2,3)4/h9,14-15,18-20H,7-8,10-12H2,1-6H3/b13-9+/t14-,15-,17-/m1/s1
InChIKeyVQWRVSAERWYICE-PBHCGUEMSA-N
MW330.54 g/mol
LogP2.98
Rot. Bonds5

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

(1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-butylidene-1-(hydroxymethyl)cyclohexane-1,3-diol (PubChem CID 58906141) has the molecular formula C17H34O4Si and a molecular weight of 330.54 g/mol. Its IUPAC name is (1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-butylidene-1-(hydroxymethyl)cyclohexane-1,3-diol.

Molecular Properties

Compound Name(1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-butylidene-1-(hydroxymethyl)cyclohexane-1,3-diol
PubChem CID58906141
Molecular FormulaC17H34O4Si
Molecular Weight330.54 g/mol
Exact Mass330.22
IUPAC Name(1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-butylidene-1-(hydroxymethyl)cyclohexane-1,3-diol
SMILESCCC/C=C1\[C@H](O)C[C@](O)(CO)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O4Si/c1-7-8-9-13-14(19)10-17(20,12-18)11-15(13)21-22(5,6)16(2,3)4/h9,14-15,18-20H,7-8,10-12H2,1-6H3/b13-9+/t14-,15-,17-/m1/s1
InChIKeyVQWRVSAERWYICE-PBHCGUEMSA-N
XLogP2.98
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.54
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-butylidene-1-(hydroxymethyl)cyclohexane-1,3-diol?
The IUPAC name of (1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-butylidene-1-(hydroxymethyl)cyclohexane-1,3-diol (CID 58906141) is (1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-butylidene-1-(hydroxymethyl)cyclohexane-1,3-diol.
What is the SMILES notation for (1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-butylidene-1-(hydroxymethyl)cyclohexane-1,3-diol?
The canonical SMILES for (1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-butylidene-1-(hydroxymethyl)cyclohexane-1,3-diol is CCC/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-4-butylidene-1-(hydroxymethyl)cyclohexane-1,3-diol?
The InChIKey is VQWRVSAERWYICE-PBHCGUEMSA-N. The full InChI is InChI=1S/C17H34O4Si/c1-7-8-9-13-14(19)10-17(20,12-18)11-15(13)21-22(5,6)16(2,3)4/h9,14-15,18-20H,7-8,10-12H2,1-6H3/b13-9+/t14-,15-,17-/m1/s1.
What are the key properties of (1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-butylidene-1-(hydroxymethyl)cyclohexane-1,3-diol?
(1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-butylidene-1-(hydroxymethyl)cyclohexane-1,3-diol has a molecular weight of 330.54 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-butylidene-1-(hydroxymethyl)cyclohexane-1,3-diol is sourced from PubChem (CID 58906141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).