ethyl 2-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-[2-[[(2S,6R)-4-oxo-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]butyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C39H64O8S2Si — CID 11093889

IUPACethyl 2-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-[2-[[(2S,6R)-4-oxo-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]butyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C2(C[C@@H]3CC(=O)C[C@H](COCc4ccccc4)O3)SCCCS2)OC(C)(C)O1
InChIInChI=1S/C39H64O8S2Si/c1-11-43-35(41)24-31-22-30(45-38(7,8)46-31)23-34(47-50(9,10)36(2,3)4)37(5,6)39(48-18-15-19-49-39)25-32-20-29(40)21-33(44-32)27-42-26-28-16-13-12-14-17-28/h12-14,16-17,30-34H,11,15,18-27H2,1-10H3/t30-,31-,32+,33-,34+/m1/s1
InChIKeyPRRWWWNMQIQHFA-RUOAZZEASA-N
MW753.15 g/mol
LogP8.95
Rot. Bonds15

About ethyl 2-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-[2-[[(2S,6R)-4-oxo-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]butyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

ethyl 2-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-[2-[[(2S,6R)-4-oxo-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]butyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 11093889) has the molecular formula C39H64O8S2Si and a molecular weight of 753.15 g/mol. Its IUPAC name is ethyl 2-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-[2-[[(2S,6R)-4-oxo-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]butyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-[2-[[(2S,6R)-4-oxo-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]butyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID11093889
Molecular FormulaC39H64O8S2Si
Molecular Weight753.15 g/mol
Exact Mass752.38
IUPAC Nameethyl 2-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-[2-[[(2S,6R)-4-oxo-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]butyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C2(C[C@@H]3CC(=O)C[C@H](COCc4ccccc4)O3)SCCCS2)OC(C)(C)O1
InChIInChI=1S/C39H64O8S2Si/c1-11-43-35(41)24-31-22-30(45-38(7,8)46-31)23-34(47-50(9,10)36(2,3)4)37(5,6)39(48-18-15-19-49-39)25-32-20-29(40)21-33(44-32)27-42-26-28-16-13-12-14-17-28/h12-14,16-17,30-34H,11,15,18-27H2,1-10H3/t30-,31-,32+,33-,34+/m1/s1
InChIKeyPRRWWWNMQIQHFA-RUOAZZEASA-N
XLogP8.95
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.15
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-[2-[[(2S,6R)-4-oxo-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]butyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate with MolForge

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Related Compounds

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentanal
CID 10952295
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
2-trimethylsilylethyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-3,5-dihydroxy-8-methylnonanoate
CID 11445814
methyl (2E)-2-[(3S,7R,8E,11S,12S,15S,17R,21R,23S,25S)-12,25-diacetyloxy-1,11-dimethoxy-10,10,26,26-tetramethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate
CID 134841260
methyl (2E)-2-[(3S,7R,8E,11S,12S,15S,17R,21R,23S,25S)-12,25-diacetyloxy-1,11-dimethoxy-10,10,26,26-tetramethyl-5,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate
CID 134841261
(2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methoxyoxane-3-carboxylic acid
CID 134916612
(4S,6R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 135021357
2-[(2S,6R)-6-methoxy-6-prop-2-enyloxan-2-yl]ethyl (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-ethenyloxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate
CID 138976275
(1S,3S,7R,8E,11R,15S,21R,23R,25S)-1,11-dimethoxy-26,26-dimethyl-25-phenylmethoxy-21-(2-trimethylsilylethoxymethoxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one
CID 138976276
(1S,3S,5S,7R,9R,13R,15S,17E,21E,23R,25Z)-15-[tert-butyl(dimethyl)silyl]oxy-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-17-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3-methoxy-4,4,20,20-tetramethyl-5-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)-25-[2-(2-trimethylsilylethoxymethoxy)ethylidene]-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-ene-11,19-dione
CID 139249809
[(2R,3R,5S,7E)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-10,10-dimethyl-9-oxododec-11-en-3-yl] (3R)-4-[(2R,4S,6S)-6-[[(2S,4Z,6R)-6-ethenyl-4-[2-(2-trimethylsilylethoxymethoxy)ethylidene]oxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate
CID 139249810
(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(1S,2S)-2-(1,3-dithian-2-yl)-1-phenylmethoxypropyl]-3-methyloxolan-2-one
CID 9983313

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-[2-[[(2S,6R)-4-oxo-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]butyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of ethyl 2-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-[2-[[(2S,6R)-4-oxo-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]butyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 11093889) is ethyl 2-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-[2-[[(2S,6R)-4-oxo-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]butyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-[2-[[(2S,6R)-4-oxo-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]butyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for ethyl 2-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-[2-[[(2S,6R)-4-oxo-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]butyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CCOC(=O)C[C@H]1C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C2(C[C@@H]3CC(=O)C[C@H](COCc4ccccc4)O3)SCCCS2)OC(C)(C)O1.
What is the InChIKey of ethyl 2-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-[2-[[(2S,6R)-4-oxo-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]butyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is PRRWWWNMQIQHFA-RUOAZZEASA-N. The full InChI is InChI=1S/C39H64O8S2Si/c1-11-43-35(41)24-31-22-30(45-38(7,8)46-31)23-34(47-50(9,10)36(2,3)4)37(5,6)39(48-18-15-19-49-39)25-32-20-29(40)21-33(44-32)27-42-26-28-16-13-12-14-17-28/h12-14,16-17,30-34H,11,15,18-27H2,1-10H3/t30-,31-,32+,33-,34+/m1/s1.
What are the key properties of ethyl 2-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-[2-[[(2S,6R)-4-oxo-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]butyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
ethyl 2-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-[2-[[(2S,6R)-4-oxo-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]butyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 753.15 g/mol, XLogP of 8.95, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4R,6R)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3-[2-[[(2S,6R)-4-oxo-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]butyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 11093889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).