[(2R,3R,4S,5S,6R)-2-acetyl-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,5-dimethyloxan-4-yl] acetate

C29H40O5Si — CID 11785259

IUPAC[(2R,3R,4S,5S,6R)-2-acetyl-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,5-dimethyloxan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](C)[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](C(C)=O)[C@@H]1C
InChIInChI=1S/C29H40O5Si/c1-20-26(34-28(22(3)30)21(2)27(20)33-23(4)31)18-19-32-35(29(5,6)7,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,20-21,26-28H,18-19H2,1-7H3/t20-,21+,26+,27-,28+/m0/s1
InChIKeyKOQYGHAMSDFBTD-ZJGHCBKXSA-N
MW496.72 g/mol
LogP4.51
Rot. Bonds8

About [(2R,3R,4S,5S,6R)-2-acetyl-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,5-dimethyloxan-4-yl] acetate

[(2R,3R,4S,5S,6R)-2-acetyl-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,5-dimethyloxan-4-yl] acetate (PubChem CID 11785259) has the molecular formula C29H40O5Si and a molecular weight of 496.72 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-2-acetyl-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,5-dimethyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-2-acetyl-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,5-dimethyloxan-4-yl] acetate
PubChem CID11785259
Molecular FormulaC29H40O5Si
Molecular Weight496.72 g/mol
Exact Mass496.26
IUPAC Name[(2R,3R,4S,5S,6R)-2-acetyl-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,5-dimethyloxan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](C)[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](C(C)=O)[C@@H]1C
InChIInChI=1S/C29H40O5Si/c1-20-26(34-28(22(3)30)21(2)27(20)33-23(4)31)18-19-32-35(29(5,6)7,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,20-21,26-28H,18-19H2,1-7H3/t20-,21+,26+,27-,28+/m0/s1
InChIKeyKOQYGHAMSDFBTD-ZJGHCBKXSA-N
XLogP4.51
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.72
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutan-2-one
CID 14569029
(3R)-3-[(4R,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one
CID 10721159
5-[3-[Tert-butyl(diphenyl)silyl]oxyhepta-5,6-dienyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 10885503
(3R,5S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyloxan-2-one
CID 10960866
ethyl 2-[(1R,5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-methylcyclohex-2-en-1-yl]acetate
CID 23630450
(2S,6R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-[(2S)-2-methoxy-3-[(2R,3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl]propyl]oxan-4-one
CID 24741273
(4R,5S,6R)-6-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxane-4-carbaldehyde
CID 25197737
6-[6-(tert-Butyl-diphenyl-silanyloxy)-4-methoxy-2-methyl-nonyl]-4-methoxymethoxy-tetrahydro-pyran-2-one
CID 46844246
6-[2-(tert-Butyl-diphenyl-silanyloxy)-pentyl]-4-methyl-tetrahydro-pyran-2-one
CID 46844682
6-[6-(tert-Butyl-diphenyl-silanyloxy)-4-methoxy-2-methyl-nonyl]-4-hydroxy-tetrahydro-pyran-2-one
CID 46844802
methyl 2-[(2R,6S)-6-[(2R,4S,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-7-methyl-6-triethylsilyloxynon-8-enyl]oxan-2-yl]acetate
CID 132539539
methyl 2-[(2R,6S)-6-[(2R,4R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate
CID 134846358

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-2-acetyl-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,5-dimethyloxan-4-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S,6R)-2-acetyl-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,5-dimethyloxan-4-yl] acetate (CID 11785259) is [(2R,3R,4S,5S,6R)-2-acetyl-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,5-dimethyloxan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-2-acetyl-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,5-dimethyloxan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-2-acetyl-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,5-dimethyloxan-4-yl] acetate is CC(=O)O[C@H]1[C@@H](C)[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](C(C)=O)[C@@H]1C.
What is the InChIKey of [(2R,3R,4S,5S,6R)-2-acetyl-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,5-dimethyloxan-4-yl] acetate?
The InChIKey is KOQYGHAMSDFBTD-ZJGHCBKXSA-N. The full InChI is InChI=1S/C29H40O5Si/c1-20-26(34-28(22(3)30)21(2)27(20)33-23(4)31)18-19-32-35(29(5,6)7,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,20-21,26-28H,18-19H2,1-7H3/t20-,21+,26+,27-,28+/m0/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-2-acetyl-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,5-dimethyloxan-4-yl] acetate?
[(2R,3R,4S,5S,6R)-2-acetyl-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,5-dimethyloxan-4-yl] acetate has a molecular weight of 496.72 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-2-acetyl-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,5-dimethyloxan-4-yl] acetate is sourced from PubChem (CID 11785259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).