tert-butyl 2-[(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate

C19H38O4Si — CID 134830497

IUPACtert-butyl 2-[(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate
SMILESC[C@@H]1C(CC(=O)OC(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O
InChIInChI=1S/C19H38O4Si/c1-13-14(11-17(21)22-18(2,3)4)10-15(12-16(13)20)23-24(8,9)19(5,6)7/h13-16,20H,10-12H2,1-9H3/t13-,14?,15-,16-/m1/s1
InChIKeyZLYXWTXHYGGTFT-QGAIPKOMSA-N
MW358.60 g/mol
LogP4.52
Rot. Bonds4

About tert-butyl 2-[(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate

tert-butyl 2-[(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate (PubChem CID 134830497) has the molecular formula C19H38O4Si and a molecular weight of 358.60 g/mol. Its IUPAC name is tert-butyl 2-[(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate
PubChem CID134830497
Molecular FormulaC19H38O4Si
Molecular Weight358.60 g/mol
Exact Mass358.25
IUPAC Nametert-butyl 2-[(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate
SMILESC[C@@H]1C(CC(=O)OC(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O
InChIInChI=1S/C19H38O4Si/c1-13-14(11-17(21)22-18(2,3)4)10-15(12-16(13)20)23-24(8,9)19(5,6)7/h13-16,20H,10-12H2,1-9H3/t13-,14?,15-,16-/m1/s1
InChIKeyZLYXWTXHYGGTFT-QGAIPKOMSA-N
XLogP4.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.60
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexan-1-olate
CID 134830498
methyl 2-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate
CID 11301541
2-[3-Acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetic acid
CID 18471526
2-[(1S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohexyl]acetic acid
CID 21334997
2-[(1S,3R)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetic acid
CID 21335001
2-[(1S,3R,5R)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetic acid
CID 21335003
2-[(1S,3R,5S)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetic acid
CID 21335005
[(1S,3R,4aS,7S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] (2R)-2-methylbutanoate
CID 67860980
(3-hydroxy-3-methylbutyl) (1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate
CID 69916811
2-Methylbutanoic acid, 3-[[(1,1-dimethyl-ethyl)dimethylsilyl]oxy]decahydro-7-methyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-1-naphthalenyl ester
CID 77368066
Ethyl 2,4-dihydroxy-6-methylcyclohexane-1-carboxylate
CID 89658788
(3R)-4-[(2S,6R)-6-[[(2S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]methyl]oxan-2-yl]-3-triethylsilyloxybutanoic acid
CID 89712989

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate (CID 134830497) is tert-butyl 2-[(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate is C[C@@H]1C(CC(=O)OC(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O.
What is the InChIKey of tert-butyl 2-[(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate?
The InChIKey is ZLYXWTXHYGGTFT-QGAIPKOMSA-N. The full InChI is InChI=1S/C19H38O4Si/c1-13-14(11-17(21)22-18(2,3)4)10-15(12-16(13)20)23-24(8,9)19(5,6)7/h13-16,20H,10-12H2,1-9H3/t13-,14?,15-,16-/m1/s1.
What are the key properties of tert-butyl 2-[(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate?
tert-butyl 2-[(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate has a molecular weight of 358.60 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate is sourced from PubChem (CID 134830497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).