ethyl 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate

C34H58O8Si2 — CID 134852541

IUPACethyl 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
SMILESCCOC(=O)C[C@H]1CC[C@@H]2O[C@@H]3[C@@H](O[C@H](COCc4ccccc4)[C@@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C34H58O8Si2/c1-12-37-27(35)20-24-18-19-25-28(38-24)32(42-44(10,11)34(5,6)7)31-30(39-25)29(41-43(8,9)33(2,3)4)26(40-31)22-36-21-23-16-14-13-15-17-23/h13-17,24-26,28-32H,12,18-22H2,1-11H3/t24-,25+,26-,28+,29+,30+,31-,32+/m1/s1
InChIKeyFZLRWJBFWZQSNV-IKCVFFNYSA-N
MW651.00 g/mol
LogP7.02
Rot. Bonds11

About ethyl 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate

ethyl 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate (PubChem CID 134852541) has the molecular formula C34H58O8Si2 and a molecular weight of 651.00 g/mol. Its IUPAC name is ethyl 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
PubChem CID134852541
Molecular FormulaC34H58O8Si2
Molecular Weight651.00 g/mol
Exact Mass650.37
IUPAC Nameethyl 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
SMILESCCOC(=O)C[C@H]1CC[C@@H]2O[C@@H]3[C@@H](O[C@H](COCc4ccccc4)[C@@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C34H58O8Si2/c1-12-37-27(35)20-24-18-19-25-28(38-24)32(42-44(10,11)34(5,6)7)31-30(39-25)29(41-43(8,9)33(2,3)4)26(40-31)22-36-21-23-16-14-13-15-17-23/h13-17,24-26,28-32H,12,18-22H2,1-11H3/t24-,25+,26-,28+,29+,30+,31-,32+/m1/s1
InChIKeyFZLRWJBFWZQSNV-IKCVFFNYSA-N
XLogP7.02
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.00
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate with MolForge

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Related Compounds

benzyl 2-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]acetate
CID 12192987
methyl 2-[(1S,3S,4R,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
CID 138659246
methyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
CID 138659248
methyl 3-[(2R,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-phenylmethoxyethylidene)oxan-2-yl]-3-hydroxypropanoate
CID 44347070
2-[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 10721932
methyl 2-[(2R,3S,4S,6S)-3-methyl-6-(2-phenylmethoxyethyl)-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 10885293
1-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]butan-2-one
CID 11318128
1-[(4aR,6S,7R,8aS)-2,2-ditert-butyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-4-[(2R,3S,6R,7S)-6-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)-3-triethylsilyloxyoxepan-2-yl]butane-2,3-dione
CID 11366586
2-trimethylsilylethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate
CID 11434437
(3aR,5R,7aR)-5-[(1R,6S)-1,6,8-tris(phenylmethoxy)octyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one
CID 11444524
2-[(2R,3R,4R,4aS,6S,7R,8aS)-4a-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,4-bis(triethylsilyloxy)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetaldehyde
CID 11693247
methyl (2R)-2-[(2S,3R,4S,5S)-3-[dimethyl(phenyl)silyl]-4-methyl-5-(phenylmethoxymethyl)oxolan-2-yl]propanoate
CID 15105057

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?
The IUPAC name of ethyl 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate (CID 134852541) is ethyl 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate is CCOC(=O)C[C@H]1CC[C@@H]2O[C@@H]3[C@@H](O[C@H](COCc4ccccc4)[C@@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O1.
What is the InChIKey of ethyl 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?
The InChIKey is FZLRWJBFWZQSNV-IKCVFFNYSA-N. The full InChI is InChI=1S/C34H58O8Si2/c1-12-37-27(35)20-24-18-19-25-28(38-24)32(42-44(10,11)34(5,6)7)31-30(39-25)29(41-43(8,9)33(2,3)4)26(40-31)22-36-21-23-16-14-13-15-17-23/h13-17,24-26,28-32H,12,18-22H2,1-11H3/t24-,25+,26-,28+,29+,30+,31-,32+/m1/s1.
What are the key properties of ethyl 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?
ethyl 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate has a molecular weight of 651.00 g/mol, XLogP of 7.02, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate is sourced from PubChem (CID 134852541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).