(1R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1,4-dimethylcyclohexane-1-carboxylic acid

C25H34O4Si — CID 67319834

IUPAC(1R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1,4-dimethylcyclohexane-1-carboxylic acid
SMILESC[C@H]1[C@H](O)C[C@@](C)(C(=O)O)C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H34O4Si/c1-18-21(26)16-25(5,23(27)28)17-22(18)29-30(24(2,3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18,21-22,26H,16-17H2,1-5H3,(H,27,28)/t18-,21+,22+,25+/m0/s1
InChIKeyMDNHNEZSEMNEER-CRJVXGLXSA-N
MW426.63 g/mol
LogP3.81
Rot. Bonds5

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

(1R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 67319834) has the molecular formula C25H34O4Si and a molecular weight of 426.63 g/mol. Its IUPAC name is (1R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID67319834
Molecular FormulaC25H34O4Si
Molecular Weight426.63 g/mol
Exact Mass426.22
IUPAC Name(1R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1,4-dimethylcyclohexane-1-carboxylic acid
SMILESC[C@H]1[C@H](O)C[C@@](C)(C(=O)O)C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H34O4Si/c1-18-21(26)16-25(5,23(27)28)17-22(18)29-30(24(2,3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18,21-22,26H,16-17H2,1-5H3,(H,27,28)/t18-,21+,22+,25+/m0/s1
InChIKeyMDNHNEZSEMNEER-CRJVXGLXSA-N
XLogP3.81
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,3R,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylbicyclo[3.1.0]hexane-1-carboxylate
CID 11625671
(1S,2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-1,5-dimethylcyclohexane-1,2-diol
CID 11718250
trans-(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-5-methylcyclopentane-1-carboxylic acid
CID 170904665
(2R)-2-[tert-butyl(diphenyl)silyl]oxy-5-methylcyclopentane-1-carboxylic acid
CID 153312960
trans-(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclopentane-1-carboxylic acid
CID 177365841
2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylic acid
CID 174057201
[(1S,3S,4S,5R)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexyl] acetate
CID 10863628
3-[tert-butyl(diphenyl)silyl]oxycyclobutan-1-ol
CID 59414974
1-[3-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclopentyl]-2-isocyanoethanone
CID 171719073
(3S,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-phenyloxolan-2-ol
CID 102433801
(1R,3R,4R)-3-hydroxy-1-methyl-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylic acid
CID 66752720
tert-butyl-[(1R,2R)-2,4-dimethylcyclopentyl]oxy-diphenylsilane
CID 158022147

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of (1R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1,4-dimethylcyclohexane-1-carboxylic acid (CID 67319834) is (1R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1,4-dimethylcyclohexane-1-carboxylic acid is C[C@H]1[C@H](O)C[C@@](C)(C(=O)O)C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (1R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is MDNHNEZSEMNEER-CRJVXGLXSA-N. The full InChI is InChI=1S/C25H34O4Si/c1-18-21(26)16-25(5,23(27)28)17-22(18)29-30(24(2,3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18,21-22,26H,16-17H2,1-5H3,(H,27,28)/t18-,21+,22+,25+/m0/s1.
What are the key properties of (1R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1,4-dimethylcyclohexane-1-carboxylic acid?
(1R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 426.63 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 67319834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).