ethyl 2-[(2S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetate

C29H40O6Si — CID 12039246

IUPACethyl 2-[(2S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1[C@@H]([C@H]2COC(C)(C)O2)OC[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H40O6Si/c1-7-31-26(30)18-23-24(19-32-27(23)25-20-33-29(5,6)34-25)35-36(28(2,3)4,21-14-10-8-11-15-21)22-16-12-9-13-17-22/h8-17,23-25,27H,7,18-20H2,1-6H3/t23-,24-,25+,27-/m0/s1
InChIKeyWPUIGVYAIWAOLQ-CLPFNFTISA-N
MW512.72 g/mol
LogP4.05
Rot. Bonds8

About ethyl 2-[(2S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetate

ethyl 2-[(2S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetate (PubChem CID 12039246) has the molecular formula C29H40O6Si and a molecular weight of 512.72 g/mol. Its IUPAC name is ethyl 2-[(2S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetate
PubChem CID12039246
Molecular FormulaC29H40O6Si
Molecular Weight512.72 g/mol
Exact Mass512.26
IUPAC Nameethyl 2-[(2S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1[C@@H]([C@H]2COC(C)(C)O2)OC[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H40O6Si/c1-7-31-26(30)18-23-24(19-32-27(23)25-20-33-29(5,6)34-25)35-36(28(2,3)4,21-14-10-8-11-15-21)22-16-12-9-13-17-22/h8-17,23-25,27H,7,18-20H2,1-6H3/t23-,24-,25+,27-/m0/s1
InChIKeyWPUIGVYAIWAOLQ-CLPFNFTISA-N
XLogP4.05
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.72
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyloxolan-2-one
CID 11036001
Ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
CID 134831281
[(1R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexan-3-yl] hex-5-enoate
CID 11541653
(3R,5S)-5-(((tert-butyldiphenylsilyl)oxy)methyl)-3-methyldihydrofuran-2(3H)-one
CID 11014072
ethyl (1R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentane-1-carboxylate
CID 169142929
(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one
CID 10926716
(2R,3aR,4S,5S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-carbaldehyde
CID 11154913
(3aR,6S,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
CID 11430603
(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyloxolan-2-one
CID 13900224
methyl (4R)-4-[(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]pentanoate
CID 14081022
(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyloxolan-2-one
CID 14215130
(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-propyloxolan-2-one
CID 14215132

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetate?
The IUPAC name of ethyl 2-[(2S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetate (CID 12039246) is ethyl 2-[(2S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetate is CCOC(=O)C[C@@H]1[C@@H]([C@H]2COC(C)(C)O2)OC[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of ethyl 2-[(2S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetate?
The InChIKey is WPUIGVYAIWAOLQ-CLPFNFTISA-N. The full InChI is InChI=1S/C29H40O6Si/c1-7-31-26(30)18-23-24(19-32-27(23)25-20-33-29(5,6)34-25)35-36(28(2,3)4,21-14-10-8-11-15-21)22-16-12-9-13-17-22/h8-17,23-25,27H,7,18-20H2,1-6H3/t23-,24-,25+,27-/m0/s1.
What are the key properties of ethyl 2-[(2S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetate?
ethyl 2-[(2S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetate has a molecular weight of 512.72 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetate is sourced from PubChem (CID 12039246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).