(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid

C14H26O4Si — CID 102350595

IUPAC(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=CC[C@@](O)(C(=O)O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O4Si/c1-10-7-8-14(17,12(15)16)9-11(10)18-19(5,6)13(2,3)4/h7,11,17H,8-9H2,1-6H3,(H,15,16)/t11-,14+/m1/s1
InChIKeyPXYKOQCDUGMHAS-RISCZKNCSA-N
MW286.44 g/mol
LogP2.93
Rot. Bonds3

About (1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid

(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 102350595) has the molecular formula C14H26O4Si and a molecular weight of 286.44 g/mol. Its IUPAC name is (1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID102350595
Molecular FormulaC14H26O4Si
Molecular Weight286.44 g/mol
Exact Mass286.16
IUPAC Name(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=CC[C@@](O)(C(=O)O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O4Si/c1-10-7-8-14(17,12(15)16)9-11(10)18-19(5,6)13(2,3)4/h7,11,17H,8-9H2,1-6H3,(H,15,16)/t11-,14+/m1/s1
InChIKeyPXYKOQCDUGMHAS-RISCZKNCSA-N
XLogP2.93
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-methylcyclopent-2-ene-1-carboxylate
CID 135040457
Methyl 1,5-dihydroxy-2,5-dimethylcyclohex-2-ene-1-carboxylate
CID 141081154
(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid
CID 11358143
methyl (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,2,4-trimethyl-3-prop-2-enylcyclohex-3-ene-1-carboxylate
CID 11824776
methyl (1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohex-2-ene-1-carboxylate
CID 46853870
(1R,5R)-5-acetyloxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid
CID 102350592
(1S,5R)-5-acetyloxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid
CID 102350593
(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(deuteriomethyl)-1-hydroxycyclohex-3-ene-1-carboxylic acid
CID 102350607
methyl (1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylate
CID 102399498
(1S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxycyclohex-2-ene-1-carboxylic acid
CID 102497449

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid (CID 102350595) is (1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid is CC1=CC[C@@](O)(C(=O)O)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is PXYKOQCDUGMHAS-RISCZKNCSA-N. The full InChI is InChI=1S/C14H26O4Si/c1-10-7-8-14(17,12(15)16)9-11(10)18-19(5,6)13(2,3)4/h7,11,17H,8-9H2,1-6H3,(H,15,16)/t11-,14+/m1/s1.
What are the key properties of (1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid?
(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 286.44 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 102350595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).