methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-methoxy-6-[(3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-propan-2-yloxan-4-ylidene]acetate;2-trimethylsilylethoxymethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-prop-2-enoyloxypropoxy)pentanoate

C56H90O16Si2 — CID 91553733

IUPACmethyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-methoxy-6-[(3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-propan-2-yloxan-4-ylidene]acetate;2-trimethylsilylethoxymethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-prop-2-enoyloxypropoxy)pentanoate
SMILESC=CC(=O)OCCCOCC[C@H](CC(=O)OCOCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.COC(=O)/C=C1\C[C@@H](CC(OCc2ccc(OC)cc2)[C@@H](C)OCc2ccccc2)O[C@@](OC)(C(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C33H44O9.C23H46O7Si2/c1-22(2)33(38-7)32(41-24(4)34)27(18-31(35)37-6)17-29(42-33)19-30(23(3)39-20-25-11-9-8-10-12-25)40-21-26-13-15-28(36-5)16-14-26;1-10-21(24)28-14-11-13-26-15-12-20(30-32(8,9)23(2,3)4)18-22(25)29-19-27-16-17-31(5,6)7/h8-16,18,22-23,29-30,32H,17,19-21H2,1-7H3;10,20H,1,11-19H2,2-9H3/b27-18+;/t23-,29+,30?,32+,33+;20-/m11/s1
InChIKeyZEBAVWHNGCVPSE-GLTYCMQGSA-N
MW1075.49 g/mol
LogP10.54
Rot. Bonds31

About methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-methoxy-6-[(3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-propan-2-yloxan-4-ylidene]acetate;2-trimethylsilylethoxymethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-prop-2-enoyloxypropoxy)pentanoate

methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-methoxy-6-[(3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-propan-2-yloxan-4-ylidene]acetate;2-trimethylsilylethoxymethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-prop-2-enoyloxypropoxy)pentanoate (PubChem CID 91553733) has the molecular formula C56H90O16Si2 and a molecular weight of 1075.49 g/mol. Its IUPAC name is methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-methoxy-6-[(3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-propan-2-yloxan-4-ylidene]acetate;2-trimethylsilylethoxymethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-prop-2-enoyloxypropoxy)pentanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-methoxy-6-[(3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-propan-2-yloxan-4-ylidene]acetate;2-trimethylsilylethoxymethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-prop-2-enoyloxypropoxy)pentanoate
PubChem CID91553733
Molecular FormulaC56H90O16Si2
Molecular Weight1075.49 g/mol
Exact Mass1074.58
IUPAC Namemethyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-methoxy-6-[(3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-propan-2-yloxan-4-ylidene]acetate;2-trimethylsilylethoxymethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-prop-2-enoyloxypropoxy)pentanoate
SMILESC=CC(=O)OCCCOCC[C@H](CC(=O)OCOCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.COC(=O)/C=C1\C[C@@H](CC(OCc2ccc(OC)cc2)[C@@H](C)OCc2ccccc2)O[C@@](OC)(C(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C33H44O9.C23H46O7Si2/c1-22(2)33(38-7)32(41-24(4)34)27(18-31(35)37-6)17-29(42-33)19-30(23(3)39-20-25-11-9-8-10-12-25)40-21-26-13-15-28(36-5)16-14-26;1-10-21(24)28-14-11-13-26-15-12-20(30-32(8,9)23(2,3)4)18-22(25)29-19-27-16-17-31(5,6)7/h8-16,18,22-23,29-30,32H,17,19-21H2,1-7H3;10,20H,1,11-19H2,2-9H3/b27-18+;/t23-,29+,30?,32+,33+;20-/m11/s1
InChIKeyZEBAVWHNGCVPSE-GLTYCMQGSA-N
XLogP10.54
TPSA179.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.49
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-methoxy-6-[(3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-propan-2-yloxan-4-ylidene]acetate;2-trimethylsilylethoxymethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-prop-2-enoyloxypropoxy)pentanoate with MolForge

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Related Compounds

methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]-2-methoxy-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-4-ylidene]acetate
CID 135067266
methyl (2E)-2-[(2S,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-3-hydroxy-6-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-methyloxan-4-ylidene]acetate
CID 146029024
methyl 2-[(2S,3S,6S)-3-hydroxy-2-methoxy-2-[5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxan-4-ylidene]acetate
CID 123411457
[(2S,3S,4E,6S)-2-[(E)-5-hydroxy-2-methylpent-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 118870206
(3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-6-[3-[(2S,3S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-3-octanoyloxyoxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]oxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid
CID 123883236
(E,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-1,11-bis[(4-methoxyphenyl)methoxy]-4,4-dimethyl-12-phenylmethoxytridec-2-ene-5,7-dione
CID 71154073
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-hydroxy-6-[(2R,3R)-2-hydroxy-3-phenylmethoxybutyl]-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate
CID 89003470
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate
CID 130359884
[(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
(4S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-methyl-7-(phenylmethoxymethoxy)octanal
CID 139249779
methyl 2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidene-4-(3-phenylmethoxypropoxy)cyclohexylidene]acetate
CID 173270962
methyl (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]-6-methyloct-6-enoate
CID 16732375

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-methoxy-6-[(3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-propan-2-yloxan-4-ylidene]acetate;2-trimethylsilylethoxymethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-prop-2-enoyloxypropoxy)pentanoate?
The IUPAC name of methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-methoxy-6-[(3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-propan-2-yloxan-4-ylidene]acetate;2-trimethylsilylethoxymethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-prop-2-enoyloxypropoxy)pentanoate (CID 91553733) is methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-methoxy-6-[(3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-propan-2-yloxan-4-ylidene]acetate;2-trimethylsilylethoxymethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-prop-2-enoyloxypropoxy)pentanoate.
What is the SMILES notation for methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-methoxy-6-[(3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-propan-2-yloxan-4-ylidene]acetate;2-trimethylsilylethoxymethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-prop-2-enoyloxypropoxy)pentanoate?
The canonical SMILES for methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-methoxy-6-[(3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-propan-2-yloxan-4-ylidene]acetate;2-trimethylsilylethoxymethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-prop-2-enoyloxypropoxy)pentanoate is C=CC(=O)OCCCOCC[C@H](CC(=O)OCOCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.COC(=O)/C=C1\C[C@@H](CC(OCc2ccc(OC)cc2)[C@@H](C)OCc2ccccc2)O[C@@](OC)(C(C)C)[C@H]1OC(C)=O.
What is the InChIKey of methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-methoxy-6-[(3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-propan-2-yloxan-4-ylidene]acetate;2-trimethylsilylethoxymethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-prop-2-enoyloxypropoxy)pentanoate?
The InChIKey is ZEBAVWHNGCVPSE-GLTYCMQGSA-N. The full InChI is InChI=1S/C33H44O9.C23H46O7Si2/c1-22(2)33(38-7)32(41-24(4)34)27(18-31(35)37-6)17-29(42-33)19-30(23(3)39-20-25-11-9-8-10-12-25)40-21-26-13-15-28(36-5)16-14-26;1-10-21(24)28-14-11-13-26-15-12-20(30-32(8,9)23(2,3)4)18-22(25)29-19-27-16-17-31(5,6)7/h8-16,18,22-23,29-30,32H,17,19-21H2,1-7H3;10,20H,1,11-19H2,2-9H3/b27-18+;/t23-,29+,30?,32+,33+;20-/m11/s1.
What are the key properties of methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-methoxy-6-[(3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-propan-2-yloxan-4-ylidene]acetate;2-trimethylsilylethoxymethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-prop-2-enoyloxypropoxy)pentanoate?
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-methoxy-6-[(3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-propan-2-yloxan-4-ylidene]acetate;2-trimethylsilylethoxymethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-prop-2-enoyloxypropoxy)pentanoate has a molecular weight of 1075.49 g/mol, XLogP of 10.54, 31 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-methoxy-6-[(3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-propan-2-yloxan-4-ylidene]acetate;2-trimethylsilylethoxymethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-prop-2-enoyloxypropoxy)pentanoate is sourced from PubChem (CID 91553733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).