ethyl (2R,4S,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylheptanoate

C22H48O4Si2 — CID 154722516

IUPACethyl (2R,4S,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylheptanoate
SMILESCCOC(=O)[C@H](C)C[C@@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H48O4Si2/c1-14-24-20(23)17(2)15-19(26-28(12,13)22(7,8)9)16-18(3)25-27(10,11)21(4,5)6/h17-19H,14-16H2,1-13H3/t17-,18-,19+/m1/s1
InChIKeyXFEDWMNNPOJCBX-QRVBRYPASA-N
MW432.79 g/mol
LogP6.77
Rot. Bonds10

About ethyl (2R,4S,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylheptanoate

ethyl (2R,4S,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylheptanoate (PubChem CID 154722516) has the molecular formula C22H48O4Si2 and a molecular weight of 432.79 g/mol. Its IUPAC name is ethyl (2R,4S,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylheptanoate.

Molecular Properties

Compound Nameethyl (2R,4S,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylheptanoate
PubChem CID154722516
Molecular FormulaC22H48O4Si2
Molecular Weight432.79 g/mol
Exact Mass432.31
IUPAC Nameethyl (2R,4S,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylheptanoate
SMILESCCOC(=O)[C@H](C)C[C@@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H48O4Si2/c1-14-24-20(23)17(2)15-19(26-28(12,13)22(7,8)9)16-18(3)25-27(10,11)21(4,5)6/h17-19H,14-16H2,1-13H3/t17-,18-,19+/m1/s1
InChIKeyXFEDWMNNPOJCBX-QRVBRYPASA-N
XLogP6.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.79
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[Dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]oxyethoxy]propan-2-yl 2-methylheptadecanoate
CID 121235918
(3R,5S)-5-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-methyloxolan-2-one
CID 44604624
methyl (3S)-5-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-3-methylpentanoate
CID 101383536
methyl (3R)-5-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-3-methylpentanoate
CID 101383537
ethyl (4R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-9-oxononanoate
CID 134839543
ethyl (4S,5S,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptanoate
CID 134845346
ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methylheptanoate
CID 134919061
ethyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methylheptanoate
CID 134919062
ethyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methylheptanoate
CID 134927880
ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methylheptanoate
CID 134927881
tert-butyl (6R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradecanoate
CID 138970754
(1S,4S,7S,9S,12S,15S)-4,12-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,11-dioxatricyclo[13.1.0.07,9]hexadecane-2,10-dione
CID 138976733

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylheptanoate?
The IUPAC name of ethyl (2R,4S,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylheptanoate (CID 154722516) is ethyl (2R,4S,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylheptanoate.
What is the SMILES notation for ethyl (2R,4S,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylheptanoate?
The canonical SMILES for ethyl (2R,4S,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylheptanoate is CCOC(=O)[C@H](C)C[C@@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (2R,4S,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylheptanoate?
The InChIKey is XFEDWMNNPOJCBX-QRVBRYPASA-N. The full InChI is InChI=1S/C22H48O4Si2/c1-14-24-20(23)17(2)15-19(26-28(12,13)22(7,8)9)16-18(3)25-27(10,11)21(4,5)6/h17-19H,14-16H2,1-13H3/t17-,18-,19+/m1/s1.
What are the key properties of ethyl (2R,4S,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylheptanoate?
ethyl (2R,4S,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylheptanoate has a molecular weight of 432.79 g/mol, XLogP of 6.77, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylheptanoate is sourced from PubChem (CID 154722516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).