2-[(2S,6R)-6-methoxy-6-prop-2-enyloxan-2-yl]ethyl (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-ethenyloxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate

C44H72O10Si — CID 138976275

IUPAC2-[(2S,6R)-6-methoxy-6-prop-2-enyloxan-2-yl]ethyl (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-ethenyloxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate
SMILESC=CC[C@@]1(OC)CCC[C@@H](CCOC(=O)C[C@@H](C[C@@H]2C[C@H](OCc3ccccc3)C(C)(C)[C@@](C[C@@H]3CCC[C@H](C=C)O3)(OC)O2)OCOCC[Si](C)(C)C)O1
InChIInChI=1S/C44H72O10Si/c1-10-23-43(46-5)24-16-21-36(53-43)22-25-49-41(45)30-38(51-33-48-26-27-55(7,8)9)28-39-29-40(50-32-34-17-13-12-14-18-34)42(3,4)44(47-6,54-39)31-37-20-15-19-35(11-2)52-37/h10-14,17-18,35-40H,1-2,15-16,19-33H2,3-9H3/t35-,36-,37-,38+,39+,40-,43-,44-/m0/s1
InChIKeyNGEOLBYRZJQGCL-GNDAQKOFSA-N
MW789.14 g/mol
LogP9.14
Rot. Bonds23

About 2-[(2S,6R)-6-methoxy-6-prop-2-enyloxan-2-yl]ethyl (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-ethenyloxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate

2-[(2S,6R)-6-methoxy-6-prop-2-enyloxan-2-yl]ethyl (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-ethenyloxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate (PubChem CID 138976275) has the molecular formula C44H72O10Si and a molecular weight of 789.14 g/mol. Its IUPAC name is 2-[(2S,6R)-6-methoxy-6-prop-2-enyloxan-2-yl]ethyl (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-ethenyloxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate.

Molecular Properties

Compound Name2-[(2S,6R)-6-methoxy-6-prop-2-enyloxan-2-yl]ethyl (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-ethenyloxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate
PubChem CID138976275
Molecular FormulaC44H72O10Si
Molecular Weight789.14 g/mol
Exact Mass788.49
IUPAC Name2-[(2S,6R)-6-methoxy-6-prop-2-enyloxan-2-yl]ethyl (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-ethenyloxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate
SMILESC=CC[C@@]1(OC)CCC[C@@H](CCOC(=O)C[C@@H](C[C@@H]2C[C@H](OCc3ccccc3)C(C)(C)[C@@](C[C@@H]3CCC[C@H](C=C)O3)(OC)O2)OCOCC[Si](C)(C)C)O1
InChIInChI=1S/C44H72O10Si/c1-10-23-43(46-5)24-16-21-36(53-43)22-25-49-41(45)30-38(51-33-48-26-27-55(7,8)9)28-39-29-40(50-32-34-17-13-12-14-18-34)42(3,4)44(47-6,54-39)31-37-20-15-19-35(11-2)52-37/h10-14,17-18,35-40H,1-2,15-16,19-33H2,3-9H3/t35-,36-,37-,38+,39+,40-,43-,44-/m0/s1
InChIKeyNGEOLBYRZJQGCL-GNDAQKOFSA-N
XLogP9.14
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.14
LogP ≤ 59.14
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(2S,6R)-6-methoxy-6-prop-2-enyloxan-2-yl]ethyl (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-ethenyloxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate with MolForge

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Related Compounds

[(1S,3E,5S,9S,11S,15R,19R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-phenyl-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
CID 11274239
6,8-Dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one
CID 72820101
(2S,3S,5R)-5-(benzyloxy)-3-((tert-butyldimethylsilyl)oxy)-2-hexylhexadecanoic acid
CID 10348166
methyl 2-[(2R,4R,6R)-6-ethyl-2-phenyl-1,3-dioxan-4-yl]acetate
CID 10038442
(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoic acid
CID 10053900
methyl 2-[(2S,4R,6S)-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]acetate
CID 10062100
methyl 2-[(2R,4R,6R)-2-phenyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]acetate
CID 10359912
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
methyl 2-[(2R,3S,4S,6S)-3-methyl-6-(2-phenylmethoxyethyl)-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 10885293
ethyl 2-[(4R,6S)-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]acetate
CID 11069364
ethyl 4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]-3-oxobutanoate
CID 11157935
(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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-6-methoxy-6-prop-2-enyloxan-2-yl]ethyl (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-ethenyloxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate?
The IUPAC name of 2-[(2S,6R)-6-methoxy-6-prop-2-enyloxan-2-yl]ethyl (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-ethenyloxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate (CID 138976275) is 2-[(2S,6R)-6-methoxy-6-prop-2-enyloxan-2-yl]ethyl (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-ethenyloxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate.
What is the SMILES notation for 2-[(2S,6R)-6-methoxy-6-prop-2-enyloxan-2-yl]ethyl (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-ethenyloxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate?
The canonical SMILES for 2-[(2S,6R)-6-methoxy-6-prop-2-enyloxan-2-yl]ethyl (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-ethenyloxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate is C=CC[C@@]1(OC)CCC[C@@H](CCOC(=O)C[C@@H](C[C@@H]2C[C@H](OCc3ccccc3)C(C)(C)[C@@](C[C@@H]3CCC[C@H](C=C)O3)(OC)O2)OCOCC[Si](C)(C)C)O1.
What is the InChIKey of 2-[(2S,6R)-6-methoxy-6-prop-2-enyloxan-2-yl]ethyl (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-ethenyloxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate?
The InChIKey is NGEOLBYRZJQGCL-GNDAQKOFSA-N. The full InChI is InChI=1S/C44H72O10Si/c1-10-23-43(46-5)24-16-21-36(53-43)22-25-49-41(45)30-38(51-33-48-26-27-55(7,8)9)28-39-29-40(50-32-34-17-13-12-14-18-34)42(3,4)44(47-6,54-39)31-37-20-15-19-35(11-2)52-37/h10-14,17-18,35-40H,1-2,15-16,19-33H2,3-9H3/t35-,36-,37-,38+,39+,40-,43-,44-/m0/s1.
What are the key properties of 2-[(2S,6R)-6-methoxy-6-prop-2-enyloxan-2-yl]ethyl (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-ethenyloxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate?
2-[(2S,6R)-6-methoxy-6-prop-2-enyloxan-2-yl]ethyl (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-ethenyloxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate has a molecular weight of 789.14 g/mol, XLogP of 9.14, 23 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-6-methoxy-6-prop-2-enyloxan-2-yl]ethyl (3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-ethenyloxan-2-yl]methyl]-6-methoxy-5,5-dimethyl-4-phenylmethoxyoxan-2-yl]-3-(2-trimethylsilylethoxymethoxy)butanoate is sourced from PubChem (CID 138976275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).