(3S,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,5S)-5-[3-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-4-(phenylmethoxymethoxy)hexanal

C47H62O8Si — CID 11181899

IUPAC(3S,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,5S)-5-[3-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-4-(phenylmethoxymethoxy)hexanal
SMILESCOc1ccc(COCCC[C@@H]2OC(C)(C)O[C@H]2C[C@H](C)[C@@H](OCOCc2ccccc2)[C@H](CC=O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C47H62O8Si/c1-36(32-44-42(53-47(5,6)54-44)24-17-31-50-33-38-25-27-39(49-7)28-26-38)45(52-35-51-34-37-18-11-8-12-19-37)43(29-30-48)55-56(46(2,3)4,40-20-13-9-14-21-40)41-22-15-10-16-23-41/h8-16,18-23,25-28,30,36,42-45H,17,24,29,31-35H2,1-7H3/t36-,42-,43-,44-,45+/m0/s1
InChIKeyLHFIDCJHJTZMSV-NDZXKABASA-N
MW783.09 g/mol
LogP8.63
Rot. Bonds22

About (3S,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,5S)-5-[3-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-4-(phenylmethoxymethoxy)hexanal

(3S,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,5S)-5-[3-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-4-(phenylmethoxymethoxy)hexanal (PubChem CID 11181899) has the molecular formula C47H62O8Si and a molecular weight of 783.09 g/mol. Its IUPAC name is (3S,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,5S)-5-[3-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-4-(phenylmethoxymethoxy)hexanal.

Molecular Properties

Compound Name(3S,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,5S)-5-[3-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-4-(phenylmethoxymethoxy)hexanal
PubChem CID11181899
Molecular FormulaC47H62O8Si
Molecular Weight783.09 g/mol
Exact Mass782.42
IUPAC Name(3S,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,5S)-5-[3-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-4-(phenylmethoxymethoxy)hexanal
SMILESCOc1ccc(COCCC[C@@H]2OC(C)(C)O[C@H]2C[C@H](C)[C@@H](OCOCc2ccccc2)[C@H](CC=O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C47H62O8Si/c1-36(32-44-42(53-47(5,6)54-44)24-17-31-50-33-38-25-27-39(49-7)28-26-38)45(52-35-51-34-37-18-11-8-12-19-37)43(29-30-48)55-56(46(2,3)4,40-20-13-9-14-21-40)41-22-15-10-16-23-41/h8-16,18-23,25-28,30,36,42-45H,17,24,29,31-35H2,1-7H3/t36-,42-,43-,44-,45+/m0/s1
InChIKeyLHFIDCJHJTZMSV-NDZXKABASA-N
XLogP8.63
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.09
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3S,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,5S)-5-[3-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-4-(phenylmethoxymethoxy)hexanal with MolForge

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Related Compounds

(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-8-phenylmethoxyoctanal
CID 11168008
(3R,4R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanal
CID 23636317
tert-butyl-[(2R)-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-4-en-2-yl]oxy-diphenylsilane
CID 91592610
(1R,2R,3R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-3-methyl-5-phenylmethoxypentan-1-ol
CID 134866735
(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
5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]pentanal
CID 75162787
(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanal
CID 134972578
(4S,5R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-5-methylhept-1-en-4-ol
CID 11731013
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]hexanal
CID 101366005
(2R,6R)-2,6-bis[[tert-butyl(diphenyl)silyl]oxy]-11-[(4S,5S)-5-[(2S,3R)-3-[(4S,6S)-2,2-dimethyl-6-[3-(1-phenyltetrazol-5-yl)sulfanylbutyl]-1,3-dioxan-4-yl]-2-methyl-3-(phenylmethoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]undecanal
CID 11251894
(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
(4S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-methyl-7-(phenylmethoxymethoxy)octanal
CID 139249779

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,5S)-5-[3-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-4-(phenylmethoxymethoxy)hexanal?
The IUPAC name of (3S,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,5S)-5-[3-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-4-(phenylmethoxymethoxy)hexanal (CID 11181899) is (3S,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,5S)-5-[3-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-4-(phenylmethoxymethoxy)hexanal.
What is the SMILES notation for (3S,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,5S)-5-[3-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-4-(phenylmethoxymethoxy)hexanal?
The canonical SMILES for (3S,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,5S)-5-[3-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-4-(phenylmethoxymethoxy)hexanal is COc1ccc(COCCC[C@@H]2OC(C)(C)O[C@H]2C[C@H](C)[C@@H](OCOCc2ccccc2)[C@H](CC=O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of (3S,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,5S)-5-[3-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-4-(phenylmethoxymethoxy)hexanal?
The InChIKey is LHFIDCJHJTZMSV-NDZXKABASA-N. The full InChI is InChI=1S/C47H62O8Si/c1-36(32-44-42(53-47(5,6)54-44)24-17-31-50-33-38-25-27-39(49-7)28-26-38)45(52-35-51-34-37-18-11-8-12-19-37)43(29-30-48)55-56(46(2,3)4,40-20-13-9-14-21-40)41-22-15-10-16-23-41/h8-16,18-23,25-28,30,36,42-45H,17,24,29,31-35H2,1-7H3/t36-,42-,43-,44-,45+/m0/s1.
What are the key properties of (3S,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,5S)-5-[3-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-4-(phenylmethoxymethoxy)hexanal?
(3S,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,5S)-5-[3-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-4-(phenylmethoxymethoxy)hexanal has a molecular weight of 783.09 g/mol, XLogP of 8.63, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(4S,5S)-5-[3-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-4-(phenylmethoxymethoxy)hexanal is sourced from PubChem (CID 11181899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).