ethyl (5S,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]-5-hydroxy-8-methyl-3-oxononanoate

C38H64O9S2Si — CID 11083215

IUPACethyl (5S,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]-5-hydroxy-8-methyl-3-oxononanoate
SMILESCCOC(=O)CC(=O)C[C@@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C1(C[C@@H]2CC(OC)(OC)C[C@H](COCc3ccccc3)O2)SCCCS1
InChIInChI=1S/C38H64O9S2Si/c1-11-45-34(41)22-30(40)20-29(39)21-33(47-50(9,10)35(2,3)4)36(5,6)38(48-18-15-19-49-38)25-31-23-37(42-7,43-8)24-32(46-31)27-44-26-28-16-13-12-14-17-28/h12-14,16-17,29,31-33,39H,11,15,18-27H2,1-10H3/t29-,31+,32-,33+/m1/s1
InChIKeyZXQRFTYMHOMNLZ-PPESYSCFSA-N
MW757.14 g/mol
LogP7.78
Rot. Bonds19

About ethyl (5S,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]-5-hydroxy-8-methyl-3-oxononanoate

ethyl (5S,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]-5-hydroxy-8-methyl-3-oxononanoate (PubChem CID 11083215) has the molecular formula C38H64O9S2Si and a molecular weight of 757.14 g/mol. Its IUPAC name is ethyl (5S,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]-5-hydroxy-8-methyl-3-oxononanoate.

Molecular Properties

Compound Nameethyl (5S,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]-5-hydroxy-8-methyl-3-oxononanoate
PubChem CID11083215
Molecular FormulaC38H64O9S2Si
Molecular Weight757.14 g/mol
Exact Mass756.38
IUPAC Nameethyl (5S,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]-5-hydroxy-8-methyl-3-oxononanoate
SMILESCCOC(=O)CC(=O)C[C@@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C1(C[C@@H]2CC(OC)(OC)C[C@H](COCc3ccccc3)O2)SCCCS1
InChIInChI=1S/C38H64O9S2Si/c1-11-45-34(41)22-30(40)20-29(39)21-33(47-50(9,10)35(2,3)4)36(5,6)38(48-18-15-19-49-38)25-31-23-37(42-7,43-8)24-32(46-31)27-44-26-28-16-13-12-14-17-28/h12-14,16-17,29,31-33,39H,11,15,18-27H2,1-10H3/t29-,31+,32-,33+/m1/s1
InChIKeyZXQRFTYMHOMNLZ-PPESYSCFSA-N
XLogP7.78
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.14
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl (5S,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]-5-hydroxy-8-methyl-3-oxononanoate 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
(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)-1-[(4R,6R)-6-[(2R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-2-(2-trimethylsilylethoxymethoxy)octyl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]-4-hydroxypentan-2-one
CID 134922414
methyl (2S,3R,4S,6S)-6-[[(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]methyl]-4,6-dihydroxy-2-(2-methoxy-2-oxoethyl)oxane-3-carboxylate
CID 134941382
(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-methylpentan-1-ol
CID 139057663
(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
methyl (2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(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]methyl]-2-(2-hydroxyethyl)-6-methoxyoxane-3-carboxylate
CID 10629552
(2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(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]methyl]-2-(2-hydroxyethyl)-6-methoxyoxane-3-carboxylic acid
CID 10819483
ethyl (3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-6-[[(2S,4E,6R)-4-(2-methoxy-2-oxoethylidene)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-5,5-dimethyloxan-2-yl]-3-hydroxybutanoate
CID 10897767
[(1S)-2-hydroxy-1,2,2-triphenylethyl] (3R,5R,7S)-8-(1,3-dithiolan-2-yl)-3-hydroxy-8-methyl-7-phenylmethoxy-5-tri(propan-2-yl)silyloxynonanoate
CID 11061864

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,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]-5-hydroxy-8-methyl-3-oxononanoate?
The IUPAC name of ethyl (5S,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]-5-hydroxy-8-methyl-3-oxononanoate (CID 11083215) is ethyl (5S,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]-5-hydroxy-8-methyl-3-oxononanoate.
What is the SMILES notation for ethyl (5S,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]-5-hydroxy-8-methyl-3-oxononanoate?
The canonical SMILES for ethyl (5S,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]-5-hydroxy-8-methyl-3-oxononanoate is CCOC(=O)CC(=O)C[C@@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C1(C[C@@H]2CC(OC)(OC)C[C@H](COCc3ccccc3)O2)SCCCS1.
What is the InChIKey of ethyl (5S,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]-5-hydroxy-8-methyl-3-oxononanoate?
The InChIKey is ZXQRFTYMHOMNLZ-PPESYSCFSA-N. The full InChI is InChI=1S/C38H64O9S2Si/c1-11-45-34(41)22-30(40)20-29(39)21-33(47-50(9,10)35(2,3)4)36(5,6)38(48-18-15-19-49-38)25-31-23-37(42-7,43-8)24-32(46-31)27-44-26-28-16-13-12-14-17-28/h12-14,16-17,29,31-33,39H,11,15,18-27H2,1-10H3/t29-,31+,32-,33+/m1/s1.
What are the key properties of ethyl (5S,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]-5-hydroxy-8-methyl-3-oxononanoate?
ethyl (5S,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]-5-hydroxy-8-methyl-3-oxononanoate has a molecular weight of 757.14 g/mol, XLogP of 7.78, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,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]-5-hydroxy-8-methyl-3-oxononanoate is sourced from PubChem (CID 11083215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).