(1S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxycyclohex-2-ene-1-carboxylic acid

C13H24O5Si — CID 102497449

IUPAC(1S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxycyclohex-2-ene-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@](O)(C(=O)O)C=C[C@H]1O
InChIInChI=1S/C13H24O5Si/c1-12(2,3)19(4,5)18-10-8-13(17,11(15)16)7-6-9(10)14/h6-7,9-10,14,17H,8H2,1-5H3,(H,15,16)/t9-,10-,13-/m1/s1
InChIKeyOTKZCIMWXBXALQ-GIPNMCIBSA-N
MW288.42 g/mol
LogP1.51
Rot. Bonds3

About (1S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxycyclohex-2-ene-1-carboxylic acid

(1S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxycyclohex-2-ene-1-carboxylic acid (PubChem CID 102497449) has the molecular formula C13H24O5Si and a molecular weight of 288.42 g/mol. Its IUPAC name is (1S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxycyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxycyclohex-2-ene-1-carboxylic acid
PubChem CID102497449
Molecular FormulaC13H24O5Si
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name(1S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxycyclohex-2-ene-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@](O)(C(=O)O)C=C[C@H]1O
InChIInChI=1S/C13H24O5Si/c1-12(2,3)19(4,5)18-10-8-13(17,11(15)16)7-6-9(10)14/h6-7,9-10,14,17H,8H2,1-5H3,(H,15,16)/t9-,10-,13-/m1/s1
InChIKeyOTKZCIMWXBXALQ-GIPNMCIBSA-N
XLogP1.51
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 51.51
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 (1S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxycyclohex-2-ene-1-carboxylic acid?
The IUPAC name of (1S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxycyclohex-2-ene-1-carboxylic acid (CID 102497449) is (1S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxycyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for (1S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxycyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for (1S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxycyclohex-2-ene-1-carboxylic acid is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@](O)(C(=O)O)C=C[C@H]1O.
What is the InChIKey of (1S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxycyclohex-2-ene-1-carboxylic acid?
The InChIKey is OTKZCIMWXBXALQ-GIPNMCIBSA-N. The full InChI is InChI=1S/C13H24O5Si/c1-12(2,3)19(4,5)18-10-8-13(17,11(15)16)7-6-9(10)14/h6-7,9-10,14,17H,8H2,1-5H3,(H,15,16)/t9-,10-,13-/m1/s1.
What are the key properties of (1S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxycyclohex-2-ene-1-carboxylic acid?
(1S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxycyclohex-2-ene-1-carboxylic acid has a molecular weight of 288.42 g/mol, XLogP of 1.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxycyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 102497449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).