[(2R,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-[(1R)-3-methylcyclohex-2-en-1-yl]oxy-1-oxobutan-2-yl] benzoate

C35H42O5Si — CID 102367260

IUPAC[(2R,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-[(1R)-3-methylcyclohex-2-en-1-yl]oxy-1-oxobutan-2-yl] benzoate
SMILESCC1=C[C@H](OC(=O)[C@H](OC(=O)c2ccccc2)[C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCC1
InChIInChI=1S/C35H42O5Si/c1-26-16-15-19-29(24-26)39-34(37)32(40-33(36)28-17-9-6-10-18-28)27(2)25-38-41(35(3,4)5,30-20-11-7-12-21-30)31-22-13-8-14-23-31/h6-14,17-18,20-24,27,29,32H,15-16,19,25H2,1-5H3/t27-,29-,32-/m1/s1
InChIKeyOJBXFBHMKUESJC-VDUCXAMOSA-N
MW570.80 g/mol
LogP6.47
Rot. Bonds10

About [(2R,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-[(1R)-3-methylcyclohex-2-en-1-yl]oxy-1-oxobutan-2-yl] benzoate

[(2R,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-[(1R)-3-methylcyclohex-2-en-1-yl]oxy-1-oxobutan-2-yl] benzoate (PubChem CID 102367260) has the molecular formula C35H42O5Si and a molecular weight of 570.80 g/mol. Its IUPAC name is [(2R,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-[(1R)-3-methylcyclohex-2-en-1-yl]oxy-1-oxobutan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-[(1R)-3-methylcyclohex-2-en-1-yl]oxy-1-oxobutan-2-yl] benzoate
PubChem CID102367260
Molecular FormulaC35H42O5Si
Molecular Weight570.80 g/mol
Exact Mass570.28
IUPAC Name[(2R,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-[(1R)-3-methylcyclohex-2-en-1-yl]oxy-1-oxobutan-2-yl] benzoate
SMILESCC1=C[C@H](OC(=O)[C@H](OC(=O)c2ccccc2)[C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCC1
InChIInChI=1S/C35H42O5Si/c1-26-16-15-19-29(24-26)39-34(37)32(40-33(36)28-17-9-6-10-18-28)27(2)25-38-41(35(3,4)5,30-20-11-7-12-21-30)31-22-13-8-14-23-31/h6-14,17-18,20-24,27,29,32H,15-16,19,25H2,1-5H3/t27-,29-,32-/m1/s1
InChIKeyOJBXFBHMKUESJC-VDUCXAMOSA-N
XLogP6.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.80
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2R,3R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,4-dimethylpentanoate
CID 101265935
[(2R,4S)-4-[(2S,5S,6R)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyloxan-2-yl]-3-oxopentan-2-yl] benzoate
CID 11307928
methyl (2S,3R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-4-methyl-3-(oxan-2-yloxy)pentanoate
CID 100984372
(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3-methylbutanal
CID 134973268
(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutane-1,2-diol
CID 10904444
[(3R,7S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxepan-2-yl] benzoate
CID 71171700
tert-butyl (2R,3R,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-2,4,6-trimethylheptanoate
CID 10994868
ethyl (2R,3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2,4-dimethylpentanoate
CID 11134524
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
[(2S,4R,5R,6R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-oxoheptan-2-yl] benzoate
CID 66559387
(6R)-6-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]piperidin-2-one
CID 134866999
[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxyoxolan-3-yl] benzoate
CID 59157894

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-[(1R)-3-methylcyclohex-2-en-1-yl]oxy-1-oxobutan-2-yl] benzoate?
The IUPAC name of [(2R,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-[(1R)-3-methylcyclohex-2-en-1-yl]oxy-1-oxobutan-2-yl] benzoate (CID 102367260) is [(2R,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-[(1R)-3-methylcyclohex-2-en-1-yl]oxy-1-oxobutan-2-yl] benzoate.
What is the SMILES notation for [(2R,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-[(1R)-3-methylcyclohex-2-en-1-yl]oxy-1-oxobutan-2-yl] benzoate?
The canonical SMILES for [(2R,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-[(1R)-3-methylcyclohex-2-en-1-yl]oxy-1-oxobutan-2-yl] benzoate is CC1=C[C@H](OC(=O)[C@H](OC(=O)c2ccccc2)[C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCC1.
What is the InChIKey of [(2R,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-[(1R)-3-methylcyclohex-2-en-1-yl]oxy-1-oxobutan-2-yl] benzoate?
The InChIKey is OJBXFBHMKUESJC-VDUCXAMOSA-N. The full InChI is InChI=1S/C35H42O5Si/c1-26-16-15-19-29(24-26)39-34(37)32(40-33(36)28-17-9-6-10-18-28)27(2)25-38-41(35(3,4)5,30-20-11-7-12-21-30)31-22-13-8-14-23-31/h6-14,17-18,20-24,27,29,32H,15-16,19,25H2,1-5H3/t27-,29-,32-/m1/s1.
What are the key properties of [(2R,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-[(1R)-3-methylcyclohex-2-en-1-yl]oxy-1-oxobutan-2-yl] benzoate?
[(2R,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-[(1R)-3-methylcyclohex-2-en-1-yl]oxy-1-oxobutan-2-yl] benzoate has a molecular weight of 570.80 g/mol, XLogP of 6.47, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-[(1R)-3-methylcyclohex-2-en-1-yl]oxy-1-oxobutan-2-yl] benzoate is sourced from PubChem (CID 102367260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).