[(2R,4aR,6S,7R,9aS)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane

C45H74O7Si2 — CID 16720144

IUPAC[(2R,4aR,6S,7R,9aS)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane
SMILESC[C@@H]1C[C@@H](C[C@H](C[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3CC[C@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H]1[C@@H](C)CCOCc1ccccc1
InChIInChI=1S/C45H74O7Si2/c1-32(25-26-46-30-34-19-15-13-16-20-34)42-33(2)27-36(48-42)28-37(51-53(9,10)44(3,4)5)29-40-39(52-54(11,12)45(6,7)8)24-23-38-41(49-40)31-47-43(50-38)35-21-17-14-18-22-35/h13-22,32-33,36-43H,23-31H2,1-12H3/t32-,33+,36-,37+,38-,39+,40-,41+,42+,43+/m0/s1
InChIKeyNCNZJWCTNOCVJR-AXVKTNIISA-N
MW783.25 g/mol
LogP11.25
Rot. Bonds15

About [(2R,4aR,6S,7R,9aS)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane

[(2R,4aR,6S,7R,9aS)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 16720144) has the molecular formula C45H74O7Si2 and a molecular weight of 783.25 g/mol. Its IUPAC name is [(2R,4aR,6S,7R,9aS)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2R,4aR,6S,7R,9aS)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane
PubChem CID16720144
Molecular FormulaC45H74O7Si2
Molecular Weight783.25 g/mol
Exact Mass782.50
IUPAC Name[(2R,4aR,6S,7R,9aS)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane
SMILESC[C@@H]1C[C@@H](C[C@H](C[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3CC[C@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H]1[C@@H](C)CCOCc1ccccc1
InChIInChI=1S/C45H74O7Si2/c1-32(25-26-46-30-34-19-15-13-16-20-34)42-33(2)27-36(48-42)28-37(51-53(9,10)44(3,4)5)29-40-39(52-54(11,12)45(6,7)8)24-23-38-41(49-40)31-47-43(50-38)35-21-17-14-18-22-35/h13-22,32-33,36-43H,23-31H2,1-12H3/t32-,33+,36-,37+,38-,39+,40-,41+,42+,43+/m0/s1
InChIKeyNCNZJWCTNOCVJR-AXVKTNIISA-N
XLogP11.25
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.25
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(2R,4aR,6S,7R,9aS)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

[(2R,4aR,6S,7R,9aS)-6-[(Z)-but-2-enyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] 2-[(2R,3S,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-2-yl]acetate
CID 101161640
ethyl (Z,4R)-2-acetyloxy-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]-4-phenylmethoxybut-2-enoate
CID 101143712
tert-butyl-[(2S,5R,6S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-1-[(2S,4S,6S)-2-phenyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]octan-2-yl]oxy-dimethylsilane
CID 11722008
[(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] 3-[(1S,3R,6R,8S,10R,12S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-2-methylpropanoate
CID 101174350
1,17-bis(phenylmethoxy)heptadecan-9-yloxy-tert-butyl-dimethylsilane
CID 66710987
[(2R)-1-[(1R,3S,9R,11S,13R,19S)-1,19-dimethyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icos-6-en-7-yl]-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propan-2-yl]oxy-tri(propan-2-yl)silane
CID 16680951
[(4S,5S)-4-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]oxy-tert-butyl-dimethylsilane
CID 11685963
[(1R,3S,5R,6S,8R,10S)-8,10-dimethyl-6-[(Z)-pent-3-enyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-5-yl] (3R)-4-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]-3-tri(propan-2-yl)silyloxybutanoate
CID 16680950
[(2R,4aR,6S,7R,8aS)-2-(4-methoxyphenyl)-6-(3-phenylsulfanylpropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane
CID 11752918
tert-butyl-diphenyl-[(2S,4R)-1-[(4S)-2-phenyl-1,3-dioxan-4-yl]-4-phenylmethoxypentan-2-yl]oxysilane
CID 134841074
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
tert-butyl-dimethyl-[1-(oxetan-2-yl)-4-phenylbutan-2-yl]oxysilane
CID 101441536

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6S,7R,9aS)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(2R,4aR,6S,7R,9aS)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane (CID 16720144) is [(2R,4aR,6S,7R,9aS)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2R,4aR,6S,7R,9aS)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(2R,4aR,6S,7R,9aS)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane is C[C@@H]1C[C@@H](C[C@H](C[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3CC[C@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H]1[C@@H](C)CCOCc1ccccc1.
What is the InChIKey of [(2R,4aR,6S,7R,9aS)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is NCNZJWCTNOCVJR-AXVKTNIISA-N. The full InChI is InChI=1S/C45H74O7Si2/c1-32(25-26-46-30-34-19-15-13-16-20-34)42-33(2)27-36(48-42)28-37(51-53(9,10)44(3,4)5)29-40-39(52-54(11,12)45(6,7)8)24-23-38-41(49-40)31-47-43(50-38)35-21-17-14-18-22-35/h13-22,32-33,36-43H,23-31H2,1-12H3/t32-,33+,36-,37+,38-,39+,40-,41+,42+,43+/m0/s1.
What are the key properties of [(2R,4aR,6S,7R,9aS)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane?
[(2R,4aR,6S,7R,9aS)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 783.25 g/mol, XLogP of 11.25, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,6S,7R,9aS)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,4R,5R)-4-methyl-5-[(2S)-4-phenylmethoxybutan-2-yl]oxolan-2-yl]propyl]-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 16720144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).