trans-(3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylic acid

C13H26O6Si — CID 58593367

IUPACtrans-(3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OC1[C@H](O)CC(O)(C(=O)O)C[C@H]1O
InChIInChI=1S/C13H26O6Si/c1-12(2,3)20(4,5)19-10-8(14)6-13(18,11(16)17)7-9(10)15/h8-10,14-15,18H,6-7H2,1-5H3,(H,16,17)/t8-,9-,10?,13?/m1/s1
InChIKeyVVAMJJLUUZDMBD-JJWIVZNBSA-N
MW306.43 g/mol
LogP0.71
Rot. Bonds3

About trans-(3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylic acid

trans-(3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylic acid (PubChem CID 58593367) has the molecular formula C13H26O6Si and a molecular weight of 306.43 g/mol. Its IUPAC name is trans-(3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylic acid
PubChem CID58593367
Molecular FormulaC13H26O6Si
Molecular Weight306.43 g/mol
Exact Mass306.15
IUPAC Nametrans-(3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OC1[C@H](O)CC(O)(C(=O)O)C[C@H]1O
InChIInChI=1S/C13H26O6Si/c1-12(2,3)20(4,5)19-10-8(14)6-13(18,11(16)17)7-9(10)15/h8-10,14-15,18H,6-7H2,1-5H3,(H,16,17)/t8-,9-,10?,13?/m1/s1
InChIKeyVVAMJJLUUZDMBD-JJWIVZNBSA-N
XLogP0.71
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylic acid?
The IUPAC name of trans-(3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylic acid (CID 58593367) is trans-(3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylic acid is CC(C)(C)[Si](C)(C)OC1[C@H](O)CC(O)(C(=O)O)C[C@H]1O.
What is the InChIKey of trans-(3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylic acid?
The InChIKey is VVAMJJLUUZDMBD-JJWIVZNBSA-N. The full InChI is InChI=1S/C13H26O6Si/c1-12(2,3)20(4,5)19-10-8(14)6-13(18,11(16)17)7-9(10)15/h8-10,14-15,18H,6-7H2,1-5H3,(H,16,17)/t8-,9-,10?,13?/m1/s1.
What are the key properties of trans-(3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylic acid?
trans-(3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylic acid has a molecular weight of 306.43 g/mol, XLogP of 0.71, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 58593367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).