(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

C52H96O12Si3 — CID 134916612

IUPAC(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
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[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C52H96O12Si3/c1-47(2,3)65(15,16)57-31-29-42-45(46(53)54)44(64-67(19,20)49(7,8)9)35-52(55-14,62-42)34-40-33-43(61-51(12,13)60-40)41(63-66(17,18)48(4,5)6)27-26-38-32-39(59-50(10,11)58-38)28-30-56-36-37-24-22-21-23-25-37/h21-25,38-45H,26-36H2,1-20H3,(H,53,54)/t38-,39+,40+,41+,42-,43-,44-,45-,52+/m0/s1
InChIKeyOXXXDUMJOKCUAJ-HPHDYENBSA-N
MW997.59 g/mol
LogP12.61
Rot. Bonds21

About (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

(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 (PubChem CID 134916612) has the molecular formula C52H96O12Si3 and a molecular weight of 997.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134916612
Molecular FormulaC52H96O12Si3
Molecular Weight997.59 g/mol
Exact Mass996.62
IUPAC Name(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
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[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C52H96O12Si3/c1-47(2,3)65(15,16)57-31-29-42-45(46(53)54)44(64-67(19,20)49(7,8)9)35-52(55-14,62-42)34-40-33-43(61-51(12,13)60-40)41(63-66(17,18)48(4,5)6)27-26-38-32-39(59-50(10,11)58-38)28-30-56-36-37-24-22-21-23-25-37/h21-25,38-45H,26-36H2,1-20H3,(H,53,54)/t38-,39+,40+,41+,42-,43-,44-,45-,52+/m0/s1
InChIKeyOXXXDUMJOKCUAJ-HPHDYENBSA-N
XLogP12.61
TPSA129.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.59
LogP ≤ 512.61
H-Bond Donors ≤ 51
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-[[(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 with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (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?
The InChIKey is OXXXDUMJOKCUAJ-HPHDYENBSA-N. The full InChI is InChI=1S/C52H96O12Si3/c1-47(2,3)65(15,16)57-31-29-42-45(46(53)54)44(64-67(19,20)49(7,8)9)35-52(55-14,62-42)34-40-33-43(61-51(12,13)60-40)41(63-66(17,18)48(4,5)6)27-26-38-32-39(59-50(10,11)58-38)28-30-56-36-37-24-22-21-23-25-37/h21-25,38-45H,26-36H2,1-20H3,(H,53,54)/t38-,39+,40+,41+,42-,43-,44-,45-,52+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 997.59 g/mol, XLogP of 12.61, 21 rotatable bonds, 1 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-[[(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 is sourced from PubChem (CID 134916612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).