(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(deuteriomethyl)-1-hydroxycyclohex-3-ene-1-carboxylic acid

C14H26O4Si — CID 102350607

IUPAC(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(deuteriomethyl)-1-hydroxycyclohex-3-ene-1-carboxylic acid
SMILES[2H]CC1=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/i1D
InChIKeyPXYKOQCDUGMHAS-BBQDGRSOSA-N
MW287.45 g/mol
LogP2.93
Rot. Bonds4

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

(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(deuteriomethyl)-1-hydroxycyclohex-3-ene-1-carboxylic acid (PubChem CID 102350607) has the molecular formula C14H26O4Si and a molecular weight of 287.45 g/mol. Its IUPAC name is (1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(deuteriomethyl)-1-hydroxycyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(deuteriomethyl)-1-hydroxycyclohex-3-ene-1-carboxylic acid
PubChem CID102350607
Molecular FormulaC14H26O4Si
Molecular Weight287.45 g/mol
Exact Mass287.17
IUPAC Name(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(deuteriomethyl)-1-hydroxycyclohex-3-ene-1-carboxylic acid
SMILES[2H]CC1=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/i1D
InChIKeyPXYKOQCDUGMHAS-BBQDGRSOSA-N
XLogP2.93
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
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

cis-methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4-methylidenecyclohexane-1-carboxylate
CID 91867254
4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylic acid
CID 160745300
4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxycyclopent-2-en-1-one
CID 14070870
2-[3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetic acid
CID 70287726
(1R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4-methylidenecyclohexane-1,3-diol
CID 89472494
4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1,1-dicarboxylic acid
CID 175981383
[(1S)-2-bromo-4,4-dimethylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 99772598
ethyl (1R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3-methyl-6-(2-trimethylsilylfuran-3-yl)cyclohex-2-ene-1-carboxylate
CID 10742301
cis-(3S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
CID 1268037
benzyl (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate
CID 10436387
5-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-one
CID 13057933
7-[5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopenten-1-yl]heptanoic acid
CID 20513648

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(deuteriomethyl)-1-hydroxycyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(deuteriomethyl)-1-hydroxycyclohex-3-ene-1-carboxylic acid (CID 102350607) is (1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(deuteriomethyl)-1-hydroxycyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(deuteriomethyl)-1-hydroxycyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(deuteriomethyl)-1-hydroxycyclohex-3-ene-1-carboxylic acid is [2H]CC1=CC[C@](O)(C(=O)O)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(deuteriomethyl)-1-hydroxycyclohex-3-ene-1-carboxylic acid?
The InChIKey is PXYKOQCDUGMHAS-BBQDGRSOSA-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/i1D.
What are the key properties of (1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(deuteriomethyl)-1-hydroxycyclohex-3-ene-1-carboxylic acid?
(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(deuteriomethyl)-1-hydroxycyclohex-3-ene-1-carboxylic acid has a molecular weight of 287.45 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(deuteriomethyl)-1-hydroxycyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 102350607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).