[(3R)-3-[(3aS,4S,6aR)-4-[(4-methoxyphenyl)methoxymethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]-3-[3-[(1R)-3-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)propyl]-2-chloro-6-methoxyphenoxy]prop-1-ynyl]-trimethylsilane

C51H67ClO10Si2 — CID 24746533

IUPAC[(3R)-3-[(3aS,4S,6aR)-4-[(4-methoxyphenyl)methoxymethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]-3-[3-[(1R)-3-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)propyl]-2-chloro-6-methoxyphenoxy]prop-1-ynyl]-trimethylsilane
SMILESCOCO[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccc(OC)c(O[C@H](C#C[Si](C)(C)C)[C@@]23OC(C)(C)O[C@@H]2CC[C@@H]3OCOCc2ccc(OC)cc2)c1Cl
InChIInChI=1S/C51H67ClO10Si2/c1-49(2,3)64(39-18-14-12-15-19-39,40-20-16-13-17-21-40)59-32-30-42(57-35-53-6)41-26-27-43(55-8)48(47(41)52)60-45(31-33-63(9,10)11)51-44(28-29-46(51)61-50(4,5)62-51)58-36-56-34-37-22-24-38(54-7)25-23-37/h12-27,42,44-46H,28-30,32,34-36H2,1-11H3/t42-,44+,45-,46-,51-/m1/s1
InChIKeyYJOCBNIPFOGBJT-NHGLLUFESA-N
MW931.71 g/mol
LogP9.86
Rot. Bonds20

About [(3R)-3-[(3aS,4S,6aR)-4-[(4-methoxyphenyl)methoxymethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]-3-[3-[(1R)-3-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)propyl]-2-chloro-6-methoxyphenoxy]prop-1-ynyl]-trimethylsilane

[(3R)-3-[(3aS,4S,6aR)-4-[(4-methoxyphenyl)methoxymethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]-3-[3-[(1R)-3-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)propyl]-2-chloro-6-methoxyphenoxy]prop-1-ynyl]-trimethylsilane (PubChem CID 24746533) has the molecular formula C51H67ClO10Si2 and a molecular weight of 931.71 g/mol. Its IUPAC name is [(3R)-3-[(3aS,4S,6aR)-4-[(4-methoxyphenyl)methoxymethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]-3-[3-[(1R)-3-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)propyl]-2-chloro-6-methoxyphenoxy]prop-1-ynyl]-trimethylsilane.

Molecular Properties

Compound Name[(3R)-3-[(3aS,4S,6aR)-4-[(4-methoxyphenyl)methoxymethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]-3-[3-[(1R)-3-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)propyl]-2-chloro-6-methoxyphenoxy]prop-1-ynyl]-trimethylsilane
PubChem CID24746533
Molecular FormulaC51H67ClO10Si2
Molecular Weight931.71 g/mol
Exact Mass930.40
IUPAC Name[(3R)-3-[(3aS,4S,6aR)-4-[(4-methoxyphenyl)methoxymethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]-3-[3-[(1R)-3-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)propyl]-2-chloro-6-methoxyphenoxy]prop-1-ynyl]-trimethylsilane
SMILESCOCO[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccc(OC)c(O[C@H](C#C[Si](C)(C)C)[C@@]23OC(C)(C)O[C@@H]2CC[C@@H]3OCOCc2ccc(OC)cc2)c1Cl
InChIInChI=1S/C51H67ClO10Si2/c1-49(2,3)64(39-18-14-12-15-19-39,40-20-16-13-17-21-40)59-32-30-42(57-35-53-6)41-26-27-43(55-8)48(47(41)52)60-45(31-33-63(9,10)11)51-44(28-29-46(51)61-50(4,5)62-51)58-36-56-34-37-22-24-38(54-7)25-23-37/h12-27,42,44-46H,28-30,32,34-36H2,1-11H3/t42-,44+,45-,46-,51-/m1/s1
InChIKeyYJOCBNIPFOGBJT-NHGLLUFESA-N
XLogP9.86
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.71
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(3R)-3-[(3aS,4S,6aR)-4-[(4-methoxyphenyl)methoxymethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]-3-[3-[(1R)-3-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)propyl]-2-chloro-6-methoxyphenoxy]prop-1-ynyl]-trimethylsilane with MolForge

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Related Compounds

5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]pentanal
CID 75162787
(3R,4R,5S,6S,9S,10S,11R)-12-[tert-butyl(diphenyl)silyl]oxy-4,10-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9,11-tetramethyldodec-7-yn-6-ol
CID 10747636
tert-butyl-[(E)-6-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3-(methoxymethoxy)hex-4-enoxy]-diphenylsilane
CID 102500168
(4S,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]propyl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 16719518
1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(methoxymethoxy)-7-(phenylmethoxymethoxy)-2-oxabicyclo[2.2.1]heptan-3-ol
CID 59483090
(3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one
CID 11753665
[(3S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-methoxybutoxy]-tert-butyl-diphenylsilane
CID 101226506
methyl (E,2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(4-methoxyphenyl)methoxy]-3-methyl-2-[(2R)-2-methyl-4-trimethylsilylbut-3-ynyl]hex-4-enoate
CID 134973938
(1R,2S)-1-[(3aS,4R,6S,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-[(4-methoxyphenyl)methoxy]propane-1,2-diol
CID 102112676
(3aS,4S,5R,6S,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-5-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol
CID 135038424
tert-butyl-[[(2S,3S)-3-[3-[(4-methoxyphenyl)methoxy]prop-1-en-2-yl]oxiran-2-yl]methoxy]-diphenylsilane
CID 11283212
(Z,5R)-1-[(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]hex-2-en-1-ol
CID 70843714

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(3aS,4S,6aR)-4-[(4-methoxyphenyl)methoxymethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]-3-[3-[(1R)-3-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)propyl]-2-chloro-6-methoxyphenoxy]prop-1-ynyl]-trimethylsilane?
The IUPAC name of [(3R)-3-[(3aS,4S,6aR)-4-[(4-methoxyphenyl)methoxymethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]-3-[3-[(1R)-3-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)propyl]-2-chloro-6-methoxyphenoxy]prop-1-ynyl]-trimethylsilane (CID 24746533) is [(3R)-3-[(3aS,4S,6aR)-4-[(4-methoxyphenyl)methoxymethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]-3-[3-[(1R)-3-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)propyl]-2-chloro-6-methoxyphenoxy]prop-1-ynyl]-trimethylsilane.
What is the SMILES notation for [(3R)-3-[(3aS,4S,6aR)-4-[(4-methoxyphenyl)methoxymethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]-3-[3-[(1R)-3-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)propyl]-2-chloro-6-methoxyphenoxy]prop-1-ynyl]-trimethylsilane?
The canonical SMILES for [(3R)-3-[(3aS,4S,6aR)-4-[(4-methoxyphenyl)methoxymethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]-3-[3-[(1R)-3-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)propyl]-2-chloro-6-methoxyphenoxy]prop-1-ynyl]-trimethylsilane is COCO[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccc(OC)c(O[C@H](C#C[Si](C)(C)C)[C@@]23OC(C)(C)O[C@@H]2CC[C@@H]3OCOCc2ccc(OC)cc2)c1Cl.
What is the InChIKey of [(3R)-3-[(3aS,4S,6aR)-4-[(4-methoxyphenyl)methoxymethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]-3-[3-[(1R)-3-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)propyl]-2-chloro-6-methoxyphenoxy]prop-1-ynyl]-trimethylsilane?
The InChIKey is YJOCBNIPFOGBJT-NHGLLUFESA-N. The full InChI is InChI=1S/C51H67ClO10Si2/c1-49(2,3)64(39-18-14-12-15-19-39,40-20-16-13-17-21-40)59-32-30-42(57-35-53-6)41-26-27-43(55-8)48(47(41)52)60-45(31-33-63(9,10)11)51-44(28-29-46(51)61-50(4,5)62-51)58-36-56-34-37-22-24-38(54-7)25-23-37/h12-27,42,44-46H,28-30,32,34-36H2,1-11H3/t42-,44+,45-,46-,51-/m1/s1.
What are the key properties of [(3R)-3-[(3aS,4S,6aR)-4-[(4-methoxyphenyl)methoxymethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]-3-[3-[(1R)-3-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)propyl]-2-chloro-6-methoxyphenoxy]prop-1-ynyl]-trimethylsilane?
[(3R)-3-[(3aS,4S,6aR)-4-[(4-methoxyphenyl)methoxymethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]-3-[3-[(1R)-3-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)propyl]-2-chloro-6-methoxyphenoxy]prop-1-ynyl]-trimethylsilane has a molecular weight of 931.71 g/mol, XLogP of 9.86, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(3aS,4S,6aR)-4-[(4-methoxyphenyl)methoxymethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]-3-[3-[(1R)-3-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)propyl]-2-chloro-6-methoxyphenoxy]prop-1-ynyl]-trimethylsilane is sourced from PubChem (CID 24746533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).