[(2S,3R,6S,7R)-6-acetyloxy-2,7-dimethyl-2,7-bis(tributylsilyloxy)oxepan-3-yl] acetate

C36H72O7Si2 — CID 102261553

IUPAC[(2S,3R,6S,7R)-6-acetyloxy-2,7-dimethyl-2,7-bis(tributylsilyloxy)oxepan-3-yl] acetate
SMILESCCCC[Si](CCCC)(CCCC)O[C@@]1(C)O[C@@](C)(O[Si](CCCC)(CCCC)CCCC)[C@H](OC(C)=O)CC[C@@H]1OC(C)=O
InChIInChI=1S/C36H72O7Si2/c1-11-17-25-44(26-18-12-2,27-19-13-3)42-35(9)33(39-31(7)37)23-24-34(40-32(8)38)36(10,41-35)43-45(28-20-14-4,29-21-15-5)30-22-16-6/h33-34H,11-30H2,1-10H3/t33-,34+,35+,36-
InChIKeyXEFQAMFUHWZWOM-IYMPVJEUSA-N
MW673.14 g/mol
LogP10.82
Rot. Bonds24

About [(2S,3R,6S,7R)-6-acetyloxy-2,7-dimethyl-2,7-bis(tributylsilyloxy)oxepan-3-yl] acetate

[(2S,3R,6S,7R)-6-acetyloxy-2,7-dimethyl-2,7-bis(tributylsilyloxy)oxepan-3-yl] acetate (PubChem CID 102261553) has the molecular formula C36H72O7Si2 and a molecular weight of 673.14 g/mol. Its IUPAC name is [(2S,3R,6S,7R)-6-acetyloxy-2,7-dimethyl-2,7-bis(tributylsilyloxy)oxepan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,6S,7R)-6-acetyloxy-2,7-dimethyl-2,7-bis(tributylsilyloxy)oxepan-3-yl] acetate
PubChem CID102261553
Molecular FormulaC36H72O7Si2
Molecular Weight673.14 g/mol
Exact Mass672.48
IUPAC Name[(2S,3R,6S,7R)-6-acetyloxy-2,7-dimethyl-2,7-bis(tributylsilyloxy)oxepan-3-yl] acetate
SMILESCCCC[Si](CCCC)(CCCC)O[C@@]1(C)O[C@@](C)(O[Si](CCCC)(CCCC)CCCC)[C@H](OC(C)=O)CC[C@@H]1OC(C)=O
InChIInChI=1S/C36H72O7Si2/c1-11-17-25-44(26-18-12-2,27-19-13-3)42-35(9)33(39-31(7)37)23-24-34(40-32(8)38)36(10,41-35)43-45(28-20-14-4,29-21-15-5)30-22-16-6/h33-34H,11-30H2,1-10H3/t33-,34+,35+,36-
InChIKeyXEFQAMFUHWZWOM-IYMPVJEUSA-N
XLogP10.82
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.14
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[acetyloxy(dibutyl)silyl]propyl-dibutylsilyl] acetate
CID 87144314
[butyl(dimethyl)silyl] acetate
CID 22926546
(3-cyclopentyl-2,2-dimethylcyclopentyl) acetate
CID 11521441
[(2R,3R)-4-oxo-3-(1-tributylsilyloxyethyl)azetidin-2-yl] acetate
CID 71728262
(1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) hexanoate
CID 85312889
tridodecylsilyl acetate
CID 22926548
(2,2-dimethyloxan-3-yl) acetate
CID 155712609
[(1R,4S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl] heptanoate
CID 101195112
[(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-yl] acetate
CID 11299784
[(3R,4R)-1-amino-2-butyl-8-oxo-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate
CID 131991408
[(1S,2S,4R)-1-methyl-6-oxo-2-bicyclo[2.2.2]octanyl] acetate
CID 11298521
[(1R,2S,6S)-2-butyl-6-hydroxycyclohexyl] acetate
CID 10420794

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,6S,7R)-6-acetyloxy-2,7-dimethyl-2,7-bis(tributylsilyloxy)oxepan-3-yl] acetate?
The IUPAC name of [(2S,3R,6S,7R)-6-acetyloxy-2,7-dimethyl-2,7-bis(tributylsilyloxy)oxepan-3-yl] acetate (CID 102261553) is [(2S,3R,6S,7R)-6-acetyloxy-2,7-dimethyl-2,7-bis(tributylsilyloxy)oxepan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,6S,7R)-6-acetyloxy-2,7-dimethyl-2,7-bis(tributylsilyloxy)oxepan-3-yl] acetate?
The canonical SMILES for [(2S,3R,6S,7R)-6-acetyloxy-2,7-dimethyl-2,7-bis(tributylsilyloxy)oxepan-3-yl] acetate is CCCC[Si](CCCC)(CCCC)O[C@@]1(C)O[C@@](C)(O[Si](CCCC)(CCCC)CCCC)[C@H](OC(C)=O)CC[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,6S,7R)-6-acetyloxy-2,7-dimethyl-2,7-bis(tributylsilyloxy)oxepan-3-yl] acetate?
The InChIKey is XEFQAMFUHWZWOM-IYMPVJEUSA-N. The full InChI is InChI=1S/C36H72O7Si2/c1-11-17-25-44(26-18-12-2,27-19-13-3)42-35(9)33(39-31(7)37)23-24-34(40-32(8)38)36(10,41-35)43-45(28-20-14-4,29-21-15-5)30-22-16-6/h33-34H,11-30H2,1-10H3/t33-,34+,35+,36-.
What are the key properties of [(2S,3R,6S,7R)-6-acetyloxy-2,7-dimethyl-2,7-bis(tributylsilyloxy)oxepan-3-yl] acetate?
[(2S,3R,6S,7R)-6-acetyloxy-2,7-dimethyl-2,7-bis(tributylsilyloxy)oxepan-3-yl] acetate has a molecular weight of 673.14 g/mol, XLogP of 10.82, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,6S,7R)-6-acetyloxy-2,7-dimethyl-2,7-bis(tributylsilyloxy)oxepan-3-yl] acetate is sourced from PubChem (CID 102261553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).