ethane;[(2S,4S,5R)-6-(methoxymethyl)-2,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oxan-3-yl] acetate

C19H40O6Si — CID 90759063

IUPACethane;[(2S,4S,5R)-6-(methoxymethyl)-2,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oxan-3-yl] acetate
SMILESCC.COCC1O[C@@H](C)C(OC(C)=O)[C@@H](C)[C@H]1OCOCC[Si](C)(C)C
InChIInChI=1S/C17H34O6Si.C2H6/c1-12-16(23-14(3)18)13(2)22-15(10-19-4)17(12)21-11-20-8-9-24(5,6)7;1-2/h12-13,15-17H,8-11H2,1-7H3;1-2H3/t12-,13+,15?,16?,17-;/m1./s1
InChIKeyQMIOSMKYVMHWJR-BFZDFXQESA-N
MW392.61 g/mol
LogP3.71
Rot. Bonds9

About ethane;[(2S,4S,5R)-6-(methoxymethyl)-2,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oxan-3-yl] acetate

ethane;[(2S,4S,5R)-6-(methoxymethyl)-2,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oxan-3-yl] acetate (PubChem CID 90759063) has the molecular formula C19H40O6Si and a molecular weight of 392.61 g/mol. Its IUPAC name is ethane;[(2S,4S,5R)-6-(methoxymethyl)-2,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oxan-3-yl] acetate.

Molecular Properties

Compound Nameethane;[(2S,4S,5R)-6-(methoxymethyl)-2,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oxan-3-yl] acetate
PubChem CID90759063
Molecular FormulaC19H40O6Si
Molecular Weight392.61 g/mol
Exact Mass392.26
IUPAC Nameethane;[(2S,4S,5R)-6-(methoxymethyl)-2,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oxan-3-yl] acetate
SMILESCC.COCC1O[C@@H](C)C(OC(C)=O)[C@@H](C)[C@H]1OCOCC[Si](C)(C)C
InChIInChI=1S/C17H34O6Si.C2H6/c1-12-16(23-14(3)18)13(2)22-15(10-19-4)17(12)21-11-20-8-9-24(5,6)7;1-2/h12-13,15-17H,8-11H2,1-7H3;1-2H3/t12-,13+,15?,16?,17-;/m1./s1
InChIKeyQMIOSMKYVMHWJR-BFZDFXQESA-N
XLogP3.71
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.61
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(3R,4S,5R,6R)-2,3-diacetyloxy-6-ethyl-5-methyloxan-4-yl] acetate
CID 117714136
2-Propylpentanoic acid, 2,3,4,6-tetra(trimethylsilyl)-1-glucopyranoside
CID 523708
[(3S,6S)-3-methyl-6-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]oxan-2-yl] acetate
CID 11773168
6-[2-(tert-Butyldimethylsilanyloxy)ethyl]-5-(2-methoxyethoxymethoxy)tetrahydropyran-2-yl acetate
CID 46894693
[(1R,3R,8S,11R,14R)-8,13,13-trimethyl-6-oxo-1-trimethylsilyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate
CID 102511858
tert-butyl-[(2S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5,6-dimethyloxan-4-yl]oxy-dimethylsilane
CID 134971343
[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3R)-3-methylpentanoate
CID 135000268
[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3S)-3-methylpentanoate
CID 135006097
[(2R,4R,5R,6S,10R,11S)-10-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,11-dimethyl-1,7-dioxaspiro[5.5]undecan-4-yl] acetate
CID 11598781
[(2S,4R,5S,6R,8S,10R,11R)-4-[tert-butyl(dimethyl)silyl]oxy-2,5,8,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate
CID 11618260
Obmcahwikustfn-qqxkllmisa-
CID 21591664
[(1R,2R,3S)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentyl] acetate
CID 177449771

Frequently Asked Questions

What is the IUPAC name of ethane;[(2S,4S,5R)-6-(methoxymethyl)-2,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oxan-3-yl] acetate?
The IUPAC name of ethane;[(2S,4S,5R)-6-(methoxymethyl)-2,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oxan-3-yl] acetate (CID 90759063) is ethane;[(2S,4S,5R)-6-(methoxymethyl)-2,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oxan-3-yl] acetate.
What is the SMILES notation for ethane;[(2S,4S,5R)-6-(methoxymethyl)-2,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oxan-3-yl] acetate?
The canonical SMILES for ethane;[(2S,4S,5R)-6-(methoxymethyl)-2,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oxan-3-yl] acetate is CC.COCC1O[C@@H](C)C(OC(C)=O)[C@@H](C)[C@H]1OCOCC[Si](C)(C)C.
What is the InChIKey of ethane;[(2S,4S,5R)-6-(methoxymethyl)-2,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oxan-3-yl] acetate?
The InChIKey is QMIOSMKYVMHWJR-BFZDFXQESA-N. The full InChI is InChI=1S/C17H34O6Si.C2H6/c1-12-16(23-14(3)18)13(2)22-15(10-19-4)17(12)21-11-20-8-9-24(5,6)7;1-2/h12-13,15-17H,8-11H2,1-7H3;1-2H3/t12-,13+,15?,16?,17-;/m1./s1.
What are the key properties of ethane;[(2S,4S,5R)-6-(methoxymethyl)-2,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oxan-3-yl] acetate?
ethane;[(2S,4S,5R)-6-(methoxymethyl)-2,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oxan-3-yl] acetate has a molecular weight of 392.61 g/mol, XLogP of 3.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(2S,4S,5R)-6-(methoxymethyl)-2,4-dimethyl-5-(2-trimethylsilylethoxymethoxy)oxan-3-yl] acetate is sourced from PubChem (CID 90759063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).