[(2R,3R,7R,8S)-8-[4-[(2R,3S,4S,6R)-3,4-dihydroxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-2-oxobutyl]-7-[(4-methoxyphenyl)methoxy]-8-methyl-3-tri(propan-2-yl)silyloxyoxocan-2-yl]methyl 2,2-dimethylpropanoate

C50H80O11Si — CID 11707780

IUPAC[(2R,3R,7R,8S)-8-[4-[(2R,3S,4S,6R)-3,4-dihydroxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-2-oxobutyl]-7-[(4-methoxyphenyl)methoxy]-8-methyl-3-tri(propan-2-yl)silyloxyoxocan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc(CO[C@@H]2CCC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](COC(=O)C(C)(C)C)O[C@@]2(C)CC(=O)CC[C@H]2O[C@H](CCCOCc3ccccc3)C[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C50H80O11Si/c1-34(2)62(35(3)4,36(5)6)61-43-20-15-21-46(57-32-38-22-25-40(55-11)26-23-38)50(10,60-45(43)33-58-48(54)49(7,8)9)30-39(51)24-27-44-47(53)42(52)29-41(59-44)19-16-28-56-31-37-17-13-12-14-18-37/h12-14,17-18,22-23,25-26,34-36,41-47,52-53H,15-16,19-21,24,27-33H2,1-11H3/t41-,42+,43-,44-,45-,46-,47+,50+/m1/s1
InChIKeyJCRUPLSCGRNUMT-OPFZEGRJSA-N
MW885.26 g/mol
LogP9.67
Rot. Bonds22

About [(2R,3R,7R,8S)-8-[4-[(2R,3S,4S,6R)-3,4-dihydroxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-2-oxobutyl]-7-[(4-methoxyphenyl)methoxy]-8-methyl-3-tri(propan-2-yl)silyloxyoxocan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,7R,8S)-8-[4-[(2R,3S,4S,6R)-3,4-dihydroxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-2-oxobutyl]-7-[(4-methoxyphenyl)methoxy]-8-methyl-3-tri(propan-2-yl)silyloxyoxocan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 11707780) has the molecular formula C50H80O11Si and a molecular weight of 885.26 g/mol. Its IUPAC name is [(2R,3R,7R,8S)-8-[4-[(2R,3S,4S,6R)-3,4-dihydroxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-2-oxobutyl]-7-[(4-methoxyphenyl)methoxy]-8-methyl-3-tri(propan-2-yl)silyloxyoxocan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,7R,8S)-8-[4-[(2R,3S,4S,6R)-3,4-dihydroxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-2-oxobutyl]-7-[(4-methoxyphenyl)methoxy]-8-methyl-3-tri(propan-2-yl)silyloxyoxocan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID11707780
Molecular FormulaC50H80O11Si
Molecular Weight885.26 g/mol
Exact Mass884.55
IUPAC Name[(2R,3R,7R,8S)-8-[4-[(2R,3S,4S,6R)-3,4-dihydroxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-2-oxobutyl]-7-[(4-methoxyphenyl)methoxy]-8-methyl-3-tri(propan-2-yl)silyloxyoxocan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc(CO[C@@H]2CCC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](COC(=O)C(C)(C)C)O[C@@]2(C)CC(=O)CC[C@H]2O[C@H](CCCOCc3ccccc3)C[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C50H80O11Si/c1-34(2)62(35(3)4,36(5)6)61-43-20-15-21-46(57-32-38-22-25-40(55-11)26-23-38)50(10,60-45(43)33-58-48(54)49(7,8)9)30-39(51)24-27-44-47(53)42(52)29-41(59-44)19-16-28-56-31-37-17-13-12-14-18-37/h12-14,17-18,22-23,25-26,34-36,41-47,52-53H,15-16,19-21,24,27-33H2,1-11H3/t41-,42+,43-,44-,45-,46-,47+,50+/m1/s1
InChIKeyJCRUPLSCGRNUMT-OPFZEGRJSA-N
XLogP9.67
TPSA139.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.26
LogP ≤ 59.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,7R,8S)-8-[4-[(2R,3S,4S,6R)-3,4-dihydroxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-2-oxobutyl]-7-[(4-methoxyphenyl)methoxy]-8-methyl-3-tri(propan-2-yl)silyloxyoxocan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

2-[(1R,3S,5R,6S,8R,10S,12R,13S)-12-methyl-13-phenylmethoxy-12-(2-phenylmethoxyethyl)-5-tri(propan-2-yl)silyloxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]ethanol
CID 11193188
(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
1-[(2S)-6-[(4-methoxyphenyl)methoxy]-2-(3-phenylmethoxypropyl)-3,8-dioxabicyclo[5.1.1]nonan-4-yl]propan-1-one
CID 134940137
3-[(2R,3R,4R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-hydroxy-4-tri(propan-2-yl)silyloxyoxan-2-yl]propyl acetate
CID 11388218
[(2R,3R,4S,5R,6S)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 90801317
[(2R,3R,4S,5R)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 91326199
[(2R,3S,4R)-4,6-dihydroxy-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101033677
(2R,3S,4aR,6S,8S,8aS)-2-(hydroxymethyl)-2,8a-dimethyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydropyrano[3,2-b]pyran-3-ol
CID 101218632
[(2S,3S,4R,5S)-5-(2,2-dimethylpropanoyloxy)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 154702130
(E)-1-[(2S,5S,6R)-6-[(2S)-2-methoxy-3-[(2R,4R,6S)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]propyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-one
CID 11181668
(7R)-3-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethyl)-5-(8-phenylmethoxyoctyl)-6,8-dioxabicyclo[3.2.1]octane
CID 134998605
[(1S,2S,4R,5R,9R)-4-(hydroxymethyl)-9-(phenylmethoxymethoxy)-3-oxabicyclo[3.3.1]nonan-2-yl]methyl 2,2-dimethylpropanoate
CID 101117939

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,7R,8S)-8-[4-[(2R,3S,4S,6R)-3,4-dihydroxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-2-oxobutyl]-7-[(4-methoxyphenyl)methoxy]-8-methyl-3-tri(propan-2-yl)silyloxyoxocan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,7R,8S)-8-[4-[(2R,3S,4S,6R)-3,4-dihydroxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-2-oxobutyl]-7-[(4-methoxyphenyl)methoxy]-8-methyl-3-tri(propan-2-yl)silyloxyoxocan-2-yl]methyl 2,2-dimethylpropanoate (CID 11707780) is [(2R,3R,7R,8S)-8-[4-[(2R,3S,4S,6R)-3,4-dihydroxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-2-oxobutyl]-7-[(4-methoxyphenyl)methoxy]-8-methyl-3-tri(propan-2-yl)silyloxyoxocan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,7R,8S)-8-[4-[(2R,3S,4S,6R)-3,4-dihydroxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-2-oxobutyl]-7-[(4-methoxyphenyl)methoxy]-8-methyl-3-tri(propan-2-yl)silyloxyoxocan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,7R,8S)-8-[4-[(2R,3S,4S,6R)-3,4-dihydroxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-2-oxobutyl]-7-[(4-methoxyphenyl)methoxy]-8-methyl-3-tri(propan-2-yl)silyloxyoxocan-2-yl]methyl 2,2-dimethylpropanoate is COc1ccc(CO[C@@H]2CCC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](COC(=O)C(C)(C)C)O[C@@]2(C)CC(=O)CC[C@H]2O[C@H](CCCOCc3ccccc3)C[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of [(2R,3R,7R,8S)-8-[4-[(2R,3S,4S,6R)-3,4-dihydroxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-2-oxobutyl]-7-[(4-methoxyphenyl)methoxy]-8-methyl-3-tri(propan-2-yl)silyloxyoxocan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is JCRUPLSCGRNUMT-OPFZEGRJSA-N. The full InChI is InChI=1S/C50H80O11Si/c1-34(2)62(35(3)4,36(5)6)61-43-20-15-21-46(57-32-38-22-25-40(55-11)26-23-38)50(10,60-45(43)33-58-48(54)49(7,8)9)30-39(51)24-27-44-47(53)42(52)29-41(59-44)19-16-28-56-31-37-17-13-12-14-18-37/h12-14,17-18,22-23,25-26,34-36,41-47,52-53H,15-16,19-21,24,27-33H2,1-11H3/t41-,42+,43-,44-,45-,46-,47+,50+/m1/s1.
What are the key properties of [(2R,3R,7R,8S)-8-[4-[(2R,3S,4S,6R)-3,4-dihydroxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-2-oxobutyl]-7-[(4-methoxyphenyl)methoxy]-8-methyl-3-tri(propan-2-yl)silyloxyoxocan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3R,7R,8S)-8-[4-[(2R,3S,4S,6R)-3,4-dihydroxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-2-oxobutyl]-7-[(4-methoxyphenyl)methoxy]-8-methyl-3-tri(propan-2-yl)silyloxyoxocan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 885.26 g/mol, XLogP of 9.67, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,7R,8S)-8-[4-[(2R,3S,4S,6R)-3,4-dihydroxy-6-(3-phenylmethoxypropyl)oxan-2-yl]-2-oxobutyl]-7-[(4-methoxyphenyl)methoxy]-8-methyl-3-tri(propan-2-yl)silyloxyoxocan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11707780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).