(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

C46H82O12Si2 — CID 10819483

IUPAC(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
SMILESCO[C@@]1(C[C@@H]2C[C@H]([C@@H](CC[C@@H]3C[C@H](CCOCc4ccccc4)OC(C)(C)O3)O[Si](C)(C)C(C)(C)C)OC(C)(C)O2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)[C@H](CCO)O1
InChIInChI=1S/C46H82O12Si2/c1-42(2,3)59(12,13)57-36(22-21-33-27-34(53-44(7,8)52-33)24-26-51-31-32-19-17-16-18-20-32)38-28-35(54-45(9,10)55-38)29-46(50-11)30-39(58-60(14,15)43(4,5)6)40(41(48)49)37(56-46)23-25-47/h16-20,33-40,47H,21-31H2,1-15H3,(H,48,49)/t33-,34+,35+,36-,37+,38-,39+,40+,46-/m1/s1
InChIKeyLXPFDUXTWQWVOF-RSYHPPCOSA-N
MW883.32 g/mol
LogP9.58
Rot. Bonds19

About (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

(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 (PubChem CID 10819483) has the molecular formula C46H82O12Si2 and a molecular weight of 883.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10819483
Molecular FormulaC46H82O12Si2
Molecular Weight883.32 g/mol
Exact Mass882.53
IUPAC Name(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
SMILESCO[C@@]1(C[C@@H]2C[C@H]([C@@H](CC[C@@H]3C[C@H](CCOCc4ccccc4)OC(C)(C)O3)O[Si](C)(C)C(C)(C)C)OC(C)(C)O2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)[C@H](CCO)O1
InChIInChI=1S/C46H82O12Si2/c1-42(2,3)59(12,13)57-36(22-21-33-27-34(53-44(7,8)52-33)24-26-51-31-32-19-17-16-18-20-32)38-28-35(54-45(9,10)55-38)29-46(50-11)30-39(58-60(14,15)43(4,5)6)40(41(48)49)37(56-46)23-25-47/h16-20,33-40,47H,21-31H2,1-15H3,(H,48,49)/t33-,34+,35+,36-,37+,38-,39+,40+,46-/m1/s1
InChIKeyLXPFDUXTWQWVOF-RSYHPPCOSA-N
XLogP9.58
TPSA140.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.32
LogP ≤ 59.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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CID 11274239
sodium (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-15-benzoyloxy-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate
CID 72736075
sodium (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15S)-15-benzoyloxy-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate
CID 155531651
(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15S)-15-benzoyloxy-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid
CID 155531652
(1R,2S,5S,10S,12E,14S,15S,16S,17S,18R)-1,17-Dihydroxy-10,18-dimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo(13.3.1)nonadec-12-en-3-one
CID 72725084
sodium (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-15-phenylmethoxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate
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(1R,7R,8R,10S,11S,12S,13S)-1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one
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(1R,2S,5S,10S,11R,12E,14S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@]1(C[C@@H]2C[C@H]([C@@H](CC[C@@H]3C[C@H](CCOCc4ccccc4)OC(C)(C)O3)O[Si](C)(C)C(C)(C)C)OC(C)(C)O2)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)[C@H](CCO)O1.
What is the InChIKey of (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?
The InChIKey is LXPFDUXTWQWVOF-RSYHPPCOSA-N. The full InChI is InChI=1S/C46H82O12Si2/c1-42(2,3)59(12,13)57-36(22-21-33-27-34(53-44(7,8)52-33)24-26-51-31-32-19-17-16-18-20-32)38-28-35(54-45(9,10)55-38)29-46(50-11)30-39(58-60(14,15)43(4,5)6)40(41(48)49)37(56-46)23-25-47/h16-20,33-40,47H,21-31H2,1-15H3,(H,48,49)/t33-,34+,35+,36-,37+,38-,39+,40+,46-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 883.32 g/mol, XLogP of 9.58, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10819483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).