(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-carbaldehyde

C52H96O11Si3 — CID 134871202

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-carbaldehyde
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)[C@H](CCO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C52H96O11Si3/c1-47(2,3)64(15,16)56-31-29-43-42(36-53)46(63-66(19,20)49(7,8)9)35-52(54-14,61-43)34-41-33-45(60-51(12,13)59-41)44(62-65(17,18)48(4,5)6)27-26-39-32-40(58-50(10,11)57-39)28-30-55-37-38-24-22-21-23-25-38/h21-25,36,39-46H,26-35,37H2,1-20H3/t39-,40+,41+,42-,43-,44+,45-,46-,52+/m0/s1
InChIKeyXYJVHNHWGXAYDF-VOHUODMDSA-N
MW981.59 g/mol
LogP12.72
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-carbaldehyde

(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-carbaldehyde (PubChem CID 134871202) has the molecular formula C52H96O11Si3 and a molecular weight of 981.59 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-carbaldehyde.

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-carbaldehyde
PubChem CID134871202
Molecular FormulaC52H96O11Si3
Molecular Weight981.59 g/mol
Exact Mass980.63
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-carbaldehyde
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)[C@H](CCO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C52H96O11Si3/c1-47(2,3)64(15,16)56-31-29-43-42(36-53)46(63-66(19,20)49(7,8)9)35-52(54-14,61-43)34-41-33-45(60-51(12,13)59-41)44(62-65(17,18)48(4,5)6)27-26-39-32-40(58-50(10,11)57-39)28-30-55-37-38-24-22-21-23-25-38/h21-25,36,39-46H,26-35,37H2,1-20H3/t39-,40+,41+,42-,43-,44+,45-,46-,52+/m0/s1
InChIKeyXYJVHNHWGXAYDF-VOHUODMDSA-N
XLogP12.72
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.59
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-carbaldehyde with MolForge

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Launch Full Analysis

Related Compounds

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
(2S)-2-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal
CID 11080584
(2R)-2-[(4R,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal
CID 11133853
(E)-2-[(4S,6R)-6-[(2S)-2,4-bis(phenylmethoxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)propyl]-1,3-dioxolan-2-yl]-2-methylhex-4-en-3-one
CID 11216570
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
methyl (2R,3S)-4-[(2R,4S,5S,6S)-4,6-dimethoxy-6-(2-methyl-1-phenylmethoxypropan-2-yl)-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate
CID 11490557
(2S,3S,5R,7R,9S,15S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-15-methyl-2-phenylmethoxy-3-(2-phenylmethoxyethyl)-4,6,8-trioxadispiro[4.1.57.35]pentadecan-11-one
CID 11585786
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 2-[(2R,4R,5R,6S)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]acetate
CID 11757200

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-carbaldehyde?
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-carbaldehyde (CID 134871202) 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-carbaldehyde.
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-carbaldehyde?
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-carbaldehyde 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)[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-carbaldehyde?
The InChIKey is XYJVHNHWGXAYDF-VOHUODMDSA-N. The full InChI is InChI=1S/C52H96O11Si3/c1-47(2,3)64(15,16)56-31-29-43-42(36-53)46(63-66(19,20)49(7,8)9)35-52(54-14,61-43)34-41-33-45(60-51(12,13)59-41)44(62-65(17,18)48(4,5)6)27-26-39-32-40(58-50(10,11)57-39)28-30-55-37-38-24-22-21-23-25-38/h21-25,36,39-46H,26-35,37H2,1-20H3/t39-,40+,41+,42-,43-,44+,45-,46-,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-carbaldehyde?
(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-carbaldehyde has a molecular weight of 981.59 g/mol, XLogP of 12.72, 21 rotatable bonds, 0 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-carbaldehyde is sourced from PubChem (CID 134871202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).