[(2R,3R)-5-[tert-butyl(diphenyl)silyl]-3-hydroxy-3-methyl-4-oxohex-5-en-2-yl] acetate

C25H32O4Si — CID 10928017

IUPAC[(2R,3R)-5-[tert-butyl(diphenyl)silyl]-3-hydroxy-3-methyl-4-oxohex-5-en-2-yl] acetate
SMILESC=C(C(=O)[C@](C)(O)[C@@H](C)OC(C)=O)[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H32O4Si/c1-18(23(27)25(7,28)19(2)29-20(3)26)30(24(4,5)6,21-14-10-8-11-15-21)22-16-12-9-13-17-22/h8-17,19,28H,1H2,2-7H3/t19-,25-/m1/s1
InChIKeyKTVAMHYZPOSPDP-KBMIEXCESA-N
MW424.61 g/mol
LogP3.42
Rot. Bonds7

About [(2R,3R)-5-[tert-butyl(diphenyl)silyl]-3-hydroxy-3-methyl-4-oxohex-5-en-2-yl] acetate

[(2R,3R)-5-[tert-butyl(diphenyl)silyl]-3-hydroxy-3-methyl-4-oxohex-5-en-2-yl] acetate (PubChem CID 10928017) has the molecular formula C25H32O4Si and a molecular weight of 424.61 g/mol. Its IUPAC name is [(2R,3R)-5-[tert-butyl(diphenyl)silyl]-3-hydroxy-3-methyl-4-oxohex-5-en-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-5-[tert-butyl(diphenyl)silyl]-3-hydroxy-3-methyl-4-oxohex-5-en-2-yl] acetate
PubChem CID10928017
Molecular FormulaC25H32O4Si
Molecular Weight424.61 g/mol
Exact Mass424.21
IUPAC Name[(2R,3R)-5-[tert-butyl(diphenyl)silyl]-3-hydroxy-3-methyl-4-oxohex-5-en-2-yl] acetate
SMILESC=C(C(=O)[C@](C)(O)[C@@H](C)OC(C)=O)[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H32O4Si/c1-18(23(27)25(7,28)19(2)29-20(3)26)30(24(4,5)6,21-14-10-8-11-15-21)22-16-12-9-13-17-22/h8-17,19,28H,1H2,2-7H3/t19-,25-/m1/s1
InChIKeyKTVAMHYZPOSPDP-KBMIEXCESA-N
XLogP3.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[tert-butyl(diphenyl)silyl]-2,2-difluoroethanone
CID 11472623
2-[tert-butyl(diphenyl)silyl]-N-hydroxy-N-methoxyprop-2-enamide
CID 172805254
[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]-3-methylhexa-3,4-dien-2-yl] acetate
CID 10052471
[(1R,2R)-3-[tert-butyl(diphenyl)silyl]-2-methyl-3-oxo-1-phenylpropyl] propanoate
CID 102433781
1-[tert-butyl(diphenyl)silyl]-2-fluoroethanone
CID 86211351
[tert-butyl(diphenyl)silyl] 2,2-dimethylpropanoate
CID 22445131
1-[tert-butyl(diphenyl)silyl]-2-[hydroxy-(4-methoxyphenyl)methyl]prop-2-en-1-one
CID 10741300
5-[tert-butyl(diphenyl)silyl]-3-methylhexa-3,4-dien-2-ol
CID 11121676
(3R)-3-[tert-butyl(diphenyl)silyl]oxypentan-2-one;tert-butyl-[(3R)-2-methylpent-1-en-3-yl]oxy-diphenylsilane
CID 157329912
[tert-butyl(diphenyl)silyl] 2-methylprop-2-enoate;tri(propan-2-yl)silyl prop-2-enoate
CID 174976118
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
1,1,1-trihydroxypropan-2-yl acetate
CID 141411678

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-5-[tert-butyl(diphenyl)silyl]-3-hydroxy-3-methyl-4-oxohex-5-en-2-yl] acetate?
The IUPAC name of [(2R,3R)-5-[tert-butyl(diphenyl)silyl]-3-hydroxy-3-methyl-4-oxohex-5-en-2-yl] acetate (CID 10928017) is [(2R,3R)-5-[tert-butyl(diphenyl)silyl]-3-hydroxy-3-methyl-4-oxohex-5-en-2-yl] acetate.
What is the SMILES notation for [(2R,3R)-5-[tert-butyl(diphenyl)silyl]-3-hydroxy-3-methyl-4-oxohex-5-en-2-yl] acetate?
The canonical SMILES for [(2R,3R)-5-[tert-butyl(diphenyl)silyl]-3-hydroxy-3-methyl-4-oxohex-5-en-2-yl] acetate is C=C(C(=O)[C@](C)(O)[C@@H](C)OC(C)=O)[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(2R,3R)-5-[tert-butyl(diphenyl)silyl]-3-hydroxy-3-methyl-4-oxohex-5-en-2-yl] acetate?
The InChIKey is KTVAMHYZPOSPDP-KBMIEXCESA-N. The full InChI is InChI=1S/C25H32O4Si/c1-18(23(27)25(7,28)19(2)29-20(3)26)30(24(4,5)6,21-14-10-8-11-15-21)22-16-12-9-13-17-22/h8-17,19,28H,1H2,2-7H3/t19-,25-/m1/s1.
What are the key properties of [(2R,3R)-5-[tert-butyl(diphenyl)silyl]-3-hydroxy-3-methyl-4-oxohex-5-en-2-yl] acetate?
[(2R,3R)-5-[tert-butyl(diphenyl)silyl]-3-hydroxy-3-methyl-4-oxohex-5-en-2-yl] acetate has a molecular weight of 424.61 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-5-[tert-butyl(diphenyl)silyl]-3-hydroxy-3-methyl-4-oxohex-5-en-2-yl] acetate is sourced from PubChem (CID 10928017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).