[(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

C48H80O8Si — CID 16680950

IUPAC[(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
SMILESC/C=C\CC[C@@H]1O[C@]2(C)C[C@]3(C)OCCCC[C@H]3O[C@H]2C[C@H]1OC(=O)C[C@@H](C[C@@H]1C[C@@H](C)[C@@H]([C@@H](C)CCOCc2ccccc2)O1)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C48H80O8Si/c1-12-13-15-22-41-42(30-44-48(11,55-41)32-47(10)43(54-44)23-18-19-25-51-47)53-45(49)29-40(56-57(33(2)3,34(4)5)35(6)7)28-39-27-37(9)46(52-39)36(8)24-26-50-31-38-20-16-14-17-21-38/h12-14,16-17,20-21,33-37,39-44,46H,15,18-19,22-32H2,1-11H3/b13-12-/t36-,37+,39-,40+,41-,42+,43+,44-,46+,47-,48+/m0/s1
InChIKeyAKUZUDFQXADSCK-HULCSWIKSA-N
MW813.25 g/mol
LogP11.30
Rot. Bonds19

About [(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

[(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 (PubChem CID 16680950) has the molecular formula C48H80O8Si and a molecular weight of 813.25 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID16680950
Molecular FormulaC48H80O8Si
Molecular Weight813.25 g/mol
Exact Mass812.56
IUPAC Name[(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
SMILESC/C=C\CC[C@@H]1O[C@]2(C)C[C@]3(C)OCCCC[C@H]3O[C@H]2C[C@H]1OC(=O)C[C@@H](C[C@@H]1C[C@@H](C)[C@@H]([C@@H](C)CCOCc2ccccc2)O1)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C48H80O8Si/c1-12-13-15-22-41-42(30-44-48(11,55-41)32-47(10)43(54-44)23-18-19-25-51-47)53-45(49)29-40(56-57(33(2)3,34(4)5)35(6)7)28-39-27-37(9)46(52-39)36(8)24-26-50-31-38-20-16-14-17-21-38/h12-14,16-17,20-21,33-37,39-44,46H,15,18-19,22-32H2,1-11H3/b13-12-/t36-,37+,39-,40+,41-,42+,43+,44-,46+,47-,48+/m0/s1
InChIKeyAKUZUDFQXADSCK-HULCSWIKSA-N
XLogP11.30
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.25
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
(1R,3S,5R,6S,8R,9S,10S,12R,14S,15R,17S)-8,17-dimethyl-5,14-bis(phenylmethoxy)-6-[(2S)-4-phenylmethoxybutan-2-yl]-15-(phenylmethoxymethyl)-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-9-ol
CID 102276421
(4R,5R)-2,2,5-trimethyl-4-[(E)-6-phenylmethoxyhex-3-enyl]-1,3-dioxane
CID 21160243
[(2R,3S,4aR,6S,7R)-6-[(Z)-but-2-enyl]-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] acetate
CID 135048502
2-[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]acetic acid
CID 16720254
(2S,3S)-2-methyl-1-[(2S,3S)-3-[(E)-2-phenylethenyl]oxiran-2-yl]-6-phenylmethoxyhexan-3-ol
CID 71733048
(4R)-2,2-dimethyl-4-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-dioxolane
CID 71534406
3-[(4S,6R)-6-[(2S)-2,4-bis(phenylmethoxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(7R,9R)-7-(methoxymethoxymethyl)-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-methylbutan-2-one
CID 11331401
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
benzyl 6-methyl-3-(oxan-2-yloxy)heptanoate
CID 10568752
[(Z)-pent-3-enoxy]methylbenzene
CID 13428364

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C=C\CC[C@@H]1O[C@]2(C)C[C@]3(C)OCCCC[C@H]3O[C@H]2C[C@H]1OC(=O)C[C@@H](C[C@@H]1C[C@@H](C)[C@@H]([C@@H](C)CCOCc2ccccc2)O1)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [(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?
The InChIKey is AKUZUDFQXADSCK-HULCSWIKSA-N. The full InChI is InChI=1S/C48H80O8Si/c1-12-13-15-22-41-42(30-44-48(11,55-41)32-47(10)43(54-44)23-18-19-25-51-47)53-45(49)29-40(56-57(33(2)3,34(4)5)35(6)7)28-39-27-37(9)46(52-39)36(8)24-26-50-31-38-20-16-14-17-21-38/h12-14,16-17,20-21,33-37,39-44,46H,15,18-19,22-32H2,1-11H3/b13-12-/t36-,37+,39-,40+,41-,42+,43+,44-,46+,47-,48+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 813.25 g/mol, XLogP of 11.30, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 16680950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).