prop-2-enyl (3R)-3-hydroxy-4-[(2R,4S,6S)-6-methoxy-6-[[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]methyl]-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]butanoate

C48H74O10Si — CID 53473783

IUPACprop-2-enyl (3R)-3-hydroxy-4-[(2R,4S,6S)-6-methoxy-6-[[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]methyl]-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]butanoate
SMILESC=CCOC(=O)C[C@H](O)C[C@@H]1C[C@H](OCc2ccccc2)C(C)(C)[C@@](C[C@@H]2C/C(=C/CO[Si](C(C)C)(C(C)C)C(C)C)C[C@H](COCc3ccc(OC)cc3)O2)(OC)O1
InChIInChI=1S/C48H74O10Si/c1-12-23-54-46(50)28-40(49)27-42-29-45(55-32-37-16-14-13-15-17-37)47(8,9)48(52-11,58-42)30-43-25-39(22-24-56-59(34(2)3,35(4)5)36(6)7)26-44(57-43)33-53-31-38-18-20-41(51-10)21-19-38/h12-22,34-36,40,42-45,49H,1,23-33H2,2-11H3/b39-22-/t40-,42-,43+,44-,45+,48+/m1/s1
InChIKeySZYSCZANFSTTNJ-RGQWYXLRSA-N
MW839.20 g/mol
LogP9.88
Rot. Bonds23

About prop-2-enyl (3R)-3-hydroxy-4-[(2R,4S,6S)-6-methoxy-6-[[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]methyl]-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]butanoate

prop-2-enyl (3R)-3-hydroxy-4-[(2R,4S,6S)-6-methoxy-6-[[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]methyl]-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]butanoate (PubChem CID 53473783) has the molecular formula C48H74O10Si and a molecular weight of 839.20 g/mol. Its IUPAC name is prop-2-enyl (3R)-3-hydroxy-4-[(2R,4S,6S)-6-methoxy-6-[[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]methyl]-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]butanoate.

Molecular Properties

Compound Nameprop-2-enyl (3R)-3-hydroxy-4-[(2R,4S,6S)-6-methoxy-6-[[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]methyl]-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]butanoate
PubChem CID53473783
Molecular FormulaC48H74O10Si
Molecular Weight839.20 g/mol
Exact Mass838.51
IUPAC Nameprop-2-enyl (3R)-3-hydroxy-4-[(2R,4S,6S)-6-methoxy-6-[[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]methyl]-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]butanoate
SMILESC=CCOC(=O)C[C@H](O)C[C@@H]1C[C@H](OCc2ccccc2)C(C)(C)[C@@](C[C@@H]2C/C(=C/CO[Si](C(C)C)(C(C)C)C(C)C)C[C@H](COCc3ccc(OC)cc3)O2)(OC)O1
InChIInChI=1S/C48H74O10Si/c1-12-23-54-46(50)28-40(49)27-42-29-45(55-32-37-16-14-13-15-17-37)47(8,9)48(52-11,58-42)30-43-25-39(22-24-56-59(34(2)3,35(4)5)36(6)7)26-44(57-43)33-53-31-38-18-20-41(51-10)21-19-38/h12-22,34-36,40,42-45,49H,1,23-33H2,2-11H3/b39-22-/t40-,42-,43+,44-,45+,48+/m1/s1
InChIKeySZYSCZANFSTTNJ-RGQWYXLRSA-N
XLogP9.88
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.20
LogP ≤ 59.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze prop-2-enyl (3R)-3-hydroxy-4-[(2R,4S,6S)-6-methoxy-6-[[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]methyl]-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]butanoate with MolForge

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Related Compounds

(2S,4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[[(2S,4Z,6R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-yl]methyl]-2-methoxy-3,3-dimethyloxan-4-ol
CID 11974176
(4S)-5-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-1-[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]-3,3-dimethyl-4-phenylmethoxypentan-2-one
CID 139249843
methyl (2Z)-2-[(2R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[[(2S,4S,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-2-methoxy-3,3-dimethyl-4-phenylmethoxyoxan-2-yl]methyl]oxan-4-ylidene]acetate
CID 11479981
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
(2R,4Z,7R,8S)-7-[(4-methoxyphenyl)methoxy]-8-methyl-2-(phenylmethoxymethyl)-8-[2-tri(propan-2-yl)silyloxyethyl]-2,3,6,7-tetrahydrooxocin-3-ol
CID 11714130
[(2S,3S,4E,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6R)-4-acetyloxy-6-[(2R)-4-tert-butylsulfanyl-2-hydroxy-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate
CID 87214294
(E,2S,8Z,10R)-10-hydroxy-1-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-11-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-2-phenylmethoxy-8-[2-tri(propan-2-yl)silyloxyethylidene]undec-5-en-4-one
CID 53473702
(4S)-4-[(2S,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-(phenylmethoxymethyl)oxolan-2-yl]-1-(triphenyl-λ5-phosphanylidene)pentan-2-one
CID 10963449
(2S,3S,4R,5R,6R)-2-ethenyl-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25169660
methyl (2R,4E,6R)-4-(2-methoxy-2-oxoethylidene)-6-[(4-methoxyphenyl)methoxymethyl]oxane-2-carboxylate
CID 10737487
1-methoxy-4-[[(1R,2R,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 10604284
1-methoxy-4-[[(1S,2R,3R,4S,5S,6R)-2,3,6-tris(phenylmethoxy)-4,5-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 11966709

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3R)-3-hydroxy-4-[(2R,4S,6S)-6-methoxy-6-[[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]methyl]-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]butanoate?
The IUPAC name of prop-2-enyl (3R)-3-hydroxy-4-[(2R,4S,6S)-6-methoxy-6-[[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]methyl]-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]butanoate (CID 53473783) is prop-2-enyl (3R)-3-hydroxy-4-[(2R,4S,6S)-6-methoxy-6-[[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]methyl]-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]butanoate.
What is the SMILES notation for prop-2-enyl (3R)-3-hydroxy-4-[(2R,4S,6S)-6-methoxy-6-[[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]methyl]-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]butanoate?
The canonical SMILES for prop-2-enyl (3R)-3-hydroxy-4-[(2R,4S,6S)-6-methoxy-6-[[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]methyl]-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]butanoate is C=CCOC(=O)C[C@H](O)C[C@@H]1C[C@H](OCc2ccccc2)C(C)(C)[C@@](C[C@@H]2C/C(=C/CO[Si](C(C)C)(C(C)C)C(C)C)C[C@H](COCc3ccc(OC)cc3)O2)(OC)O1.
What is the InChIKey of prop-2-enyl (3R)-3-hydroxy-4-[(2R,4S,6S)-6-methoxy-6-[[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]methyl]-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]butanoate?
The InChIKey is SZYSCZANFSTTNJ-RGQWYXLRSA-N. The full InChI is InChI=1S/C48H74O10Si/c1-12-23-54-46(50)28-40(49)27-42-29-45(55-32-37-16-14-13-15-17-37)47(8,9)48(52-11,58-42)30-43-25-39(22-24-56-59(34(2)3,35(4)5)36(6)7)26-44(57-43)33-53-31-38-18-20-41(51-10)21-19-38/h12-22,34-36,40,42-45,49H,1,23-33H2,2-11H3/b39-22-/t40-,42-,43+,44-,45+,48+/m1/s1.
What are the key properties of prop-2-enyl (3R)-3-hydroxy-4-[(2R,4S,6S)-6-methoxy-6-[[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]methyl]-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]butanoate?
prop-2-enyl (3R)-3-hydroxy-4-[(2R,4S,6S)-6-methoxy-6-[[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]methyl]-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]butanoate has a molecular weight of 839.20 g/mol, XLogP of 9.88, 23 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3R)-3-hydroxy-4-[(2R,4S,6S)-6-methoxy-6-[[(2S,4Z,6R)-6-[(4-methoxyphenyl)methoxymethyl]-4-[2-tri(propan-2-yl)silyloxyethylidene]oxan-2-yl]methyl]-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]butanoate is sourced from PubChem (CID 53473783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).