(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

C45H70O10Si — CID 11216570

IUPAC(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
SMILESCOCOC[C@@H](CC1(C/C=C/C(=O)C(C)(C)[C@@H]2C[C@@H](C[C@H](CCOCc3ccccc3)OCc3ccccc3)OC(C)(C)O2)OCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C45H70O10Si/c1-42(2,3)56(9,10)55-39(33-49-34-47-8)30-45(51-26-27-52-45)24-17-22-40(46)43(4,5)41-29-38(53-44(6,7)54-41)28-37(50-32-36-20-15-12-16-21-36)23-25-48-31-35-18-13-11-14-19-35/h11-22,37-39,41H,23-34H2,1-10H3/b22-17+/t37-,38+,39+,41-/m0/s1
InChIKeyMWMKIQOBRQQANI-CHQZTCBMSA-N
MW799.13 g/mol
LogP9.16
Rot. Bonds23

About (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

(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 (PubChem CID 11216570) has the molecular formula C45H70O10Si and a molecular weight of 799.13 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11216570
Molecular FormulaC45H70O10Si
Molecular Weight799.13 g/mol
Exact Mass798.47
IUPAC Name(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
SMILESCOCOC[C@@H](CC1(C/C=C/C(=O)C(C)(C)[C@@H]2C[C@@H](C[C@H](CCOCc3ccccc3)OCc3ccccc3)OC(C)(C)O2)OCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C45H70O10Si/c1-42(2,3)56(9,10)55-39(33-49-34-47-8)30-45(51-26-27-52-45)24-17-22-40(46)43(4,5)41-29-38(53-44(6,7)54-41)28-37(50-32-36-20-15-12-16-21-36)23-25-48-31-35-18-13-11-14-19-35/h11-22,37-39,41H,23-34H2,1-10H3/b22-17+/t37-,38+,39+,41-/m0/s1
InChIKeyMWMKIQOBRQQANI-CHQZTCBMSA-N
XLogP9.16
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.13
LogP ≤ 59.16
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(E)-4-((2S,6S)-6-((2R,3R)-3-(benzyloxymethoxy)-2-(tert-butyldimethylsilyloxy)butyl)-2-methoxy-3-oxo-tetrahydro-2H-pyran-2-yl)-4-methylpent-2-enal
CID 87214192
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
[(E,2R,3R,10S,11R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methyl-7-oxo-1-phenyl-11-phenylmethoxy-10-trimethylsilyloxyundec-8-en-3-yl] 2,2-dimethylpropanoate
CID 10876580
[(2R,3R,10S,11R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2-methyl-7-oxo-1-phenyl-11-phenylmethoxy-10-trimethylsilyloxyundec-8-yn-3-yl] 2,2-dimethylpropanoate
CID 11061821
(5R)-2,2-diethyl-5-[(R)-[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-trimethylsilyloxymethyl]-1,3-dioxolan-4-one
CID 11125275
[(E,1R,6S,7R)-10-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethoxy-2-oxoethyl)oxan-2-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-6-methyl-9-oxodec-2-enyl] benzoate
CID 11158322
(3aR,7aR)-3a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-2,2-dimethyl-7,7a-dihydro-1,3-benzodioxol-4-one
CID 11284839
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
(3R,5S,7R,8S)-4,4,8-trimethyl-3-phenylmethoxy-7-(2-phenylmethoxyethyl)-1,6-dioxaspiro[4.5]decan-9-one
CID 11396497
(2R,3S,7S)-7-[[(2R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3-dihydrooxepin-6-one
CID 11411896
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCOC[C@@H](CC1(C/C=C/C(=O)C(C)(C)[C@@H]2C[C@@H](C[C@H](CCOCc3ccccc3)OCc3ccccc3)OC(C)(C)O2)OCCO1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is MWMKIQOBRQQANI-CHQZTCBMSA-N. The full InChI is InChI=1S/C45H70O10Si/c1-42(2,3)56(9,10)55-39(33-49-34-47-8)30-45(51-26-27-52-45)24-17-22-40(46)43(4,5)41-29-38(53-44(6,7)54-41)28-37(50-32-36-20-15-12-16-21-36)23-25-48-31-35-18-13-11-14-19-35/h11-22,37-39,41H,23-34H2,1-10H3/b22-17+/t37-,38+,39+,41-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 799.13 g/mol, XLogP of 9.16, 23 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11216570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).