[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]-3-methylhexa-3,4-dien-2-yl] acetate

C31H46O3Si2 — CID 10052471

IUPAC[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]-3-methylhexa-3,4-dien-2-yl] acetate
SMILESCC(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)C(C)=C=C(C)[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H46O3Si2/c1-24(29(34-26(3)32)23-33-35(10,11)30(4,5)6)22-25(2)36(31(7,8)9,27-18-14-12-15-19-27)28-20-16-13-17-21-28/h12-21,29H,23H2,1-11H3/t22?,29-/m1/s1
InChIKeyNFAWUCLVCNKTIN-OLVCOQPYSA-N
MW522.88 g/mol
LogP7.03
Rot. Bonds8

About [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]-3-methylhexa-3,4-dien-2-yl] acetate

[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]-3-methylhexa-3,4-dien-2-yl] acetate (PubChem CID 10052471) has the molecular formula C31H46O3Si2 and a molecular weight of 522.88 g/mol. Its IUPAC name is [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]-3-methylhexa-3,4-dien-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]-3-methylhexa-3,4-dien-2-yl] acetate
PubChem CID10052471
Molecular FormulaC31H46O3Si2
Molecular Weight522.88 g/mol
Exact Mass522.30
IUPAC Name[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]-3-methylhexa-3,4-dien-2-yl] acetate
SMILESCC(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)C(C)=C=C(C)[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H46O3Si2/c1-24(29(34-26(3)32)23-33-35(10,11)30(4,5)6)22-25(2)36(31(7,8)9,27-18-14-12-15-19-27)28-20-16-13-17-21-28/h12-21,29H,23H2,1-11H3/t22?,29-/m1/s1
InChIKeyNFAWUCLVCNKTIN-OLVCOQPYSA-N
XLogP7.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.88
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[tert-butyl(diphenyl)silyl]-3-methylhexa-3,4-dien-2-ol
CID 11121676
[(2R,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-methyl-4-[(2R)-oxiran-2-yl]butan-2-yl] acetate
CID 10008269
1-[tert-butyl(diphenyl)silyl]-2,2-difluoroethanone
CID 11472623
(2R)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid
CID 129403826
benzhydryl (2S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxypropanoate
CID 153349520
[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate
CID 100980037
5-[tert-butyl(dimethyl)silyl]oxy-4-methoxypentane-2,3-dione
CID 121003661
[(2R,3S,4R,5S)-3,4-diacetyloxy-5-[benzhydryl(methyl)amino]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl] acetate
CID 10371107
[(2R,3R)-5-[tert-butyl(diphenyl)silyl]-3-hydroxy-3-methyl-4-oxohex-5-en-2-yl] acetate
CID 10928017
[(2S,3S)-3-acetyloxy-1-[tert-butyl(diphenyl)silyl]oxy-4-oxopentan-2-yl] acetate
CID 10072767
[(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
benzyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)oxypropanoate
CID 10789943

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]-3-methylhexa-3,4-dien-2-yl] acetate?
The IUPAC name of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]-3-methylhexa-3,4-dien-2-yl] acetate (CID 10052471) is [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]-3-methylhexa-3,4-dien-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]-3-methylhexa-3,4-dien-2-yl] acetate?
The canonical SMILES for [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]-3-methylhexa-3,4-dien-2-yl] acetate is CC(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)C(C)=C=C(C)[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]-3-methylhexa-3,4-dien-2-yl] acetate?
The InChIKey is NFAWUCLVCNKTIN-OLVCOQPYSA-N. The full InChI is InChI=1S/C31H46O3Si2/c1-24(29(34-26(3)32)23-33-35(10,11)30(4,5)6)22-25(2)36(31(7,8)9,27-18-14-12-15-19-27)28-20-16-13-17-21-28/h12-21,29H,23H2,1-11H3/t22?,29-/m1/s1.
What are the key properties of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]-3-methylhexa-3,4-dien-2-yl] acetate?
[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]-3-methylhexa-3,4-dien-2-yl] acetate has a molecular weight of 522.88 g/mol, XLogP of 7.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]-3-methylhexa-3,4-dien-2-yl] acetate is sourced from PubChem (CID 10052471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).