ethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2-methyl-6-(2-phenylmethoxyethyl)cyclohex-3-ene-1-carboxylate

C41H54O6Si — CID 132576245

IUPACethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2-methyl-6-(2-phenylmethoxyethyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](CCOCc2ccccc2)[C@@H](C2COC(C)(C)OC2)C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)=C[C@H]1C
InChIInChI=1S/C41H54O6Si/c1-8-44-39(42)37-30(2)26-36(47-48(40(3,4)5,33-20-14-10-15-21-33)34-22-16-11-17-23-34)38(32-28-45-41(6,7)46-29-32)35(37)24-25-43-27-31-18-12-9-13-19-31/h9-23,26,30,32,35,37-38H,8,24-25,27-29H2,1-7H3/t30-,35-,37+,38-/m1/s1
InChIKeyRDXMTQFBORXHCA-HLELFFTASA-N
MW670.96 g/mol
LogP7.51
Rot. Bonds12

About ethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2-methyl-6-(2-phenylmethoxyethyl)cyclohex-3-ene-1-carboxylate

ethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2-methyl-6-(2-phenylmethoxyethyl)cyclohex-3-ene-1-carboxylate (PubChem CID 132576245) has the molecular formula C41H54O6Si and a molecular weight of 670.96 g/mol. Its IUPAC name is ethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2-methyl-6-(2-phenylmethoxyethyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2-methyl-6-(2-phenylmethoxyethyl)cyclohex-3-ene-1-carboxylate
PubChem CID132576245
Molecular FormulaC41H54O6Si
Molecular Weight670.96 g/mol
Exact Mass670.37
IUPAC Nameethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2-methyl-6-(2-phenylmethoxyethyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](CCOCc2ccccc2)[C@@H](C2COC(C)(C)OC2)C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)=C[C@H]1C
InChIInChI=1S/C41H54O6Si/c1-8-44-39(42)37-30(2)26-36(47-48(40(3,4)5,33-20-14-10-15-21-33)34-22-16-11-17-23-34)38(32-28-45-41(6,7)46-29-32)35(37)24-25-43-27-31-18-12-9-13-19-31/h9-23,26,30,32,35,37-38H,8,24-25,27-29H2,1-7H3/t30-,35-,37+,38-/m1/s1
InChIKeyRDXMTQFBORXHCA-HLELFFTASA-N
XLogP7.51
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.96
LogP ≤ 57.51
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'}

Analyze ethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2-methyl-6-(2-phenylmethoxyethyl)cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

benzyl (2S*,3R*)-5-(tert-butyldiphenylsilanyloxy)-3-methoxymethoxy-2-(3,4,5-trifluorophenyl)pentanoate
CID 66838992
benzyl (2S,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoate
CID 90820223
methyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate
CID 11081908
(6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-one
CID 11272321
(3R,4aS,6S,8aR)-4a-[1,3-bis(phenylmethoxy)propan-2-yl]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylspiro[1,5,6,8a-tetrahydroisochromene-3,2'-oxolane]-4-one
CID 11445061
methyl (3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-phenyl-4-(phenylmethoxymethoxy)pentanoate
CID 11731539
methyl 2-[(2R,4R,5R,6S)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]acetate
CID 11757200
(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-oxan-2-yloxy(phenyl)methyl]hexanoic acid
CID 12000631
{6-[6-(tert-Butyl-diphenyl-silanyloxy)-4-methoxy-2-methyl-nonyl]-2-phenyl-[1,3]dioxan-4-yl}-acetic acid methyl ester
CID 46844801
Methyl-2-((2S,4S,6S)-6-(2-((tert-butyldiphenylsilyl)oxy)ethyl)-2-phenyl-1,3-dioxan-4-yl)acetate
CID 71489604
tert-butyl (3R,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethyl-6-(phenylmethoxymethoxy)heptanoate
CID 101267151
ethyl (E,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-4-methyl-5-phenylpent-2-enoate
CID 102433783

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2-methyl-6-(2-phenylmethoxyethyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2-methyl-6-(2-phenylmethoxyethyl)cyclohex-3-ene-1-carboxylate (CID 132576245) is ethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2-methyl-6-(2-phenylmethoxyethyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2-methyl-6-(2-phenylmethoxyethyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2-methyl-6-(2-phenylmethoxyethyl)cyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@H]1[C@@H](CCOCc2ccccc2)[C@@H](C2COC(C)(C)OC2)C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)=C[C@H]1C.
What is the InChIKey of ethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2-methyl-6-(2-phenylmethoxyethyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is RDXMTQFBORXHCA-HLELFFTASA-N. The full InChI is InChI=1S/C41H54O6Si/c1-8-44-39(42)37-30(2)26-36(47-48(40(3,4)5,33-20-14-10-15-21-33)34-22-16-11-17-23-34)38(32-28-45-41(6,7)46-29-32)35(37)24-25-43-27-31-18-12-9-13-19-31/h9-23,26,30,32,35,37-38H,8,24-25,27-29H2,1-7H3/t30-,35-,37+,38-/m1/s1.
What are the key properties of ethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2-methyl-6-(2-phenylmethoxyethyl)cyclohex-3-ene-1-carboxylate?
ethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2-methyl-6-(2-phenylmethoxyethyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 670.96 g/mol, XLogP of 7.51, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-2-methyl-6-(2-phenylmethoxyethyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 132576245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).