(3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;(3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3,5-dimethyloxan-2-one;[(2R,3S,4S,5S)-2-ethyl-3,5-dimethyl-6-oxooxan-4-yl] acetate

C42H80O10Si2 — CID 159337968

IUPAC(3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;(3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3,5-dimethyloxan-2-one;[(2R,3S,4S,5S)-2-ethyl-3,5-dimethyl-6-oxooxan-4-yl] acetate
SMILESCCC[C@H]1OC(=O)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C.CC[C@H]1OC(=O)[C@@H](C)[C@@H](OC(C)=O)[C@H]1C.CC[C@H]1OC(=O)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C16H32O3Si.C15H30O3Si.C11H18O4/c1-9-10-13-11(2)14(12(3)15(17)18-13)19-20(7,8)16(4,5)6;1-9-12-10(2)13(11(3)14(16)17-12)18-19(7,8)15(4,5)6;1-5-9-6(2)10(14-8(4)12)7(3)11(13)15-9/h11-14H,9-10H2,1-8H3;10-13H,9H2,1-8H3;6-7,9-10H,5H2,1-4H3/t11-,12+,13-,14+;10-,11-,12+,13-;6-,7-,9+,10-/m100/s1
InChIKeyLFTZSNGDVIGISG-BYHJOGSHSA-N
MW801.26 g/mol
LogP9.88
Rot. Bonds9

About (3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;(3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3,5-dimethyloxan-2-one;[(2R,3S,4S,5S)-2-ethyl-3,5-dimethyl-6-oxooxan-4-yl] acetate

(3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;(3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3,5-dimethyloxan-2-one;[(2R,3S,4S,5S)-2-ethyl-3,5-dimethyl-6-oxooxan-4-yl] acetate (PubChem CID 159337968) has the molecular formula C42H80O10Si2 and a molecular weight of 801.26 g/mol. Its IUPAC name is (3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;(3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3,5-dimethyloxan-2-one;[(2R,3S,4S,5S)-2-ethyl-3,5-dimethyl-6-oxooxan-4-yl] acetate.

Molecular Properties

Compound Name(3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;(3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3,5-dimethyloxan-2-one;[(2R,3S,4S,5S)-2-ethyl-3,5-dimethyl-6-oxooxan-4-yl] acetate
PubChem CID159337968
Molecular FormulaC42H80O10Si2
Molecular Weight801.26 g/mol
Exact Mass800.53
IUPAC Name(3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;(3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3,5-dimethyloxan-2-one;[(2R,3S,4S,5S)-2-ethyl-3,5-dimethyl-6-oxooxan-4-yl] acetate
SMILESCCC[C@H]1OC(=O)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C.CC[C@H]1OC(=O)[C@@H](C)[C@@H](OC(C)=O)[C@H]1C.CC[C@H]1OC(=O)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C16H32O3Si.C15H30O3Si.C11H18O4/c1-9-10-13-11(2)14(12(3)15(17)18-13)19-20(7,8)16(4,5)6;1-9-12-10(2)13(11(3)14(16)17-12)18-19(7,8)15(4,5)6;1-5-9-6(2)10(14-8(4)12)7(3)11(13)15-9/h11-14H,9-10H2,1-8H3;10-13H,9H2,1-8H3;6-7,9-10H,5H2,1-4H3/t11-,12+,13-,14+;10-,11-,12+,13-;6-,7-,9+,10-/m100/s1
InChIKeyLFTZSNGDVIGISG-BYHJOGSHSA-N
XLogP9.88
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.26
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;(3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3,5-dimethyloxan-2-one;[(2R,3S,4S,5S)-2-ethyl-3,5-dimethyl-6-oxooxan-4-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,5-dimethyloxan-2-one
CID 10615212
methyl (2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6R)-6-(2-methoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-6-methoxyoxane-3-carboxylate
CID 13995303
2-[(2S,3S,4S,5R)-3,5-dimethyl-6-oxo-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetaldehyde
CID 42600667
[(3R,4S,5R)-2,4-dimethyl-7-oxo-3-triethylsilyloxynonan-5-yl] acetate
CID 134969676
methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptan-2-yl]-5-methyloxan-2-yl]propanoate
CID 11419366
(1S,5S,7R,9S,10S,11S,15S,17R,19S,20S)-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-9,19-bis[tri(propan-2-yl)silyloxy]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione
CID 11847237
4-[Tert-butyl(dimethyl)silyl]oxy-3-hexyl-6-undecyloxan-2-one
CID 14847008
4-[Tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecyloxan-2-one
CID 20084767
(3S,4S,6R)-tetrahydro-3-hexyl-4-[(t-butyldimethylsilyl)oxy-]6-undecyl-2H-pyran-2-one
CID 22847451
(3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecyloxan-2-one
CID 57147049
(3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S)-2-methyl-3-oxobutyl]oxan-2-one
CID 57788668
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S)-2-methyl-3-oxobutyl]oxan-2-one
CID 70989429

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;(3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3,5-dimethyloxan-2-one;[(2R,3S,4S,5S)-2-ethyl-3,5-dimethyl-6-oxooxan-4-yl] acetate?
The IUPAC name of (3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;(3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3,5-dimethyloxan-2-one;[(2R,3S,4S,5S)-2-ethyl-3,5-dimethyl-6-oxooxan-4-yl] acetate (CID 159337968) is (3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;(3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3,5-dimethyloxan-2-one;[(2R,3S,4S,5S)-2-ethyl-3,5-dimethyl-6-oxooxan-4-yl] acetate.
What is the SMILES notation for (3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;(3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3,5-dimethyloxan-2-one;[(2R,3S,4S,5S)-2-ethyl-3,5-dimethyl-6-oxooxan-4-yl] acetate?
The canonical SMILES for (3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;(3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3,5-dimethyloxan-2-one;[(2R,3S,4S,5S)-2-ethyl-3,5-dimethyl-6-oxooxan-4-yl] acetate is CCC[C@H]1OC(=O)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C.CC[C@H]1OC(=O)[C@@H](C)[C@@H](OC(C)=O)[C@H]1C.CC[C@H]1OC(=O)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C.
What is the InChIKey of (3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;(3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3,5-dimethyloxan-2-one;[(2R,3S,4S,5S)-2-ethyl-3,5-dimethyl-6-oxooxan-4-yl] acetate?
The InChIKey is LFTZSNGDVIGISG-BYHJOGSHSA-N. The full InChI is InChI=1S/C16H32O3Si.C15H30O3Si.C11H18O4/c1-9-10-13-11(2)14(12(3)15(17)18-13)19-20(7,8)16(4,5)6;1-9-12-10(2)13(11(3)14(16)17-12)18-19(7,8)15(4,5)6;1-5-9-6(2)10(14-8(4)12)7(3)11(13)15-9/h11-14H,9-10H2,1-8H3;10-13H,9H2,1-8H3;6-7,9-10H,5H2,1-4H3/t11-,12+,13-,14+;10-,11-,12+,13-;6-,7-,9+,10-/m100/s1.
What are the key properties of (3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;(3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3,5-dimethyloxan-2-one;[(2R,3S,4S,5S)-2-ethyl-3,5-dimethyl-6-oxooxan-4-yl] acetate?
(3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;(3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3,5-dimethyloxan-2-one;[(2R,3S,4S,5S)-2-ethyl-3,5-dimethyl-6-oxooxan-4-yl] acetate has a molecular weight of 801.26 g/mol, XLogP of 9.88, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;(3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3,5-dimethyloxan-2-one;[(2R,3S,4S,5S)-2-ethyl-3,5-dimethyl-6-oxooxan-4-yl] acetate is sourced from PubChem (CID 159337968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).