methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5R,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methoxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate

C43H84O13Si2 — CID 101244806

IUPACmethyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5R,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methoxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate
SMILESCC[C@@H](/C=C(/C)C(=O)C[C@@H](C[C@@H](O)C(C)(C)[C@]1(OC)O[C@H](C[C@H](OC)[C@@H](OCOC)C(=O)OC)C[C@H](OC)[C@@H]1O[Si](CC)(CC)CC)OC)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C43H84O13Si2/c1-19-31(28-54-57(17,18)41(6,7)8)23-30(5)34(44)24-32(48-12)27-37(45)42(9,10)43(52-16)39(56-58(20-2,21-3)22-4)36(50-14)26-33(55-43)25-35(49-13)38(40(46)51-15)53-29-47-11/h23,31-33,35-39,45H,19-22,24-29H2,1-18H3/b30-23-/t31-,32-,33+,35-,36-,37+,38+,39-,43+/m0/s1
InChIKeyBUQUFDTZZGWYMD-IHTOHMQESA-N
MW865.30 g/mol
LogP7.84
Rot. Bonds28

About methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5R,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methoxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate

methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5R,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methoxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate (PubChem CID 101244806) has the molecular formula C43H84O13Si2 and a molecular weight of 865.30 g/mol. Its IUPAC name is methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5R,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methoxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5R,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methoxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate
PubChem CID101244806
Molecular FormulaC43H84O13Si2
Molecular Weight865.30 g/mol
Exact Mass864.55
IUPAC Namemethyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5R,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methoxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate
SMILESCC[C@@H](/C=C(/C)C(=O)C[C@@H](C[C@@H](O)C(C)(C)[C@]1(OC)O[C@H](C[C@H](OC)[C@@H](OCOC)C(=O)OC)C[C@H](OC)[C@@H]1O[Si](CC)(CC)CC)OC)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C43H84O13Si2/c1-19-31(28-54-57(17,18)41(6,7)8)23-30(5)34(44)24-32(48-12)27-37(45)42(9,10)43(52-16)39(56-58(20-2,21-3)22-4)36(50-14)26-33(55-43)25-35(49-13)38(40(46)51-15)53-29-47-11/h23,31-33,35-39,45H,19-22,24-29H2,1-18H3/b30-23-/t31-,32-,33+,35-,36-,37+,38+,39-,43+/m0/s1
InChIKeyBUQUFDTZZGWYMD-IHTOHMQESA-N
XLogP7.84
TPSA146.67 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.30
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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 (2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5R,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methoxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate with MolForge

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Related Compounds

methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5R,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate
CID 11423034
(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylhept-3-en-2-one
CID 90948310
(Z,2S,3R,5S,7R,8R,11S,15S,18R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-18-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-3,7-dimethoxy-2-(methoxymethoxy)-15-[(4-methoxyphenyl)methoxy]-10,10,16-trimethylicos-16-ene-1,9,13-trione
CID 42624898
(3S,4R,6S,8R,9R,12S,14S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-16-[(Z,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-6-[tert-butyl(diphenyl)silyl]oxy-4,8,14-trimethoxy-3,12-bis(methoxymethoxy)-11,11-dimethyl-oxacyclohexadecane-2,10-dione
CID 46944349
methyl (2S,3R)-4-[3-[(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyl-3-propanoyloxydodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate
CID 140746917
4-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one
CID 101232396
(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,4-bis(methoxymethoxy)pentan-2-one
CID 10948163
(4R,4aS,6R,8S,8aR)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-4-carboxylic acid
CID 11048613
(Z,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]hept-3-en-2-one
CID 89345062
(2S,3S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(methoxymethoxy)butan-2-ol
CID 101252863
methyl (2R,3R)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutanoate
CID 134934318
(3S,4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxyoxan-3-amine
CID 174151218

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5R,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methoxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate?
The IUPAC name of methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5R,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methoxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate (CID 101244806) is methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5R,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methoxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate.
What is the SMILES notation for methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5R,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methoxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate?
The canonical SMILES for methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5R,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methoxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate is CC[C@@H](/C=C(/C)C(=O)C[C@@H](C[C@@H](O)C(C)(C)[C@]1(OC)O[C@H](C[C@H](OC)[C@@H](OCOC)C(=O)OC)C[C@H](OC)[C@@H]1O[Si](CC)(CC)CC)OC)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5R,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methoxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate?
The InChIKey is BUQUFDTZZGWYMD-IHTOHMQESA-N. The full InChI is InChI=1S/C43H84O13Si2/c1-19-31(28-54-57(17,18)41(6,7)8)23-30(5)34(44)24-32(48-12)27-37(45)42(9,10)43(52-16)39(56-58(20-2,21-3)22-4)36(50-14)26-33(55-43)25-35(49-13)38(40(46)51-15)53-29-47-11/h23,31-33,35-39,45H,19-22,24-29H2,1-18H3/b30-23-/t31-,32-,33+,35-,36-,37+,38+,39-,43+/m0/s1.
What are the key properties of methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5R,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methoxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate?
methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5R,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methoxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate has a molecular weight of 865.30 g/mol, XLogP of 7.84, 28 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-4-[(2R,4S,5S,6S)-6-[(Z,3R,5R,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-methoxy-2,8-dimethyl-7-oxododec-8-en-2-yl]-4,6-dimethoxy-5-triethylsilyloxyoxan-2-yl]-3-methoxy-2-(methoxymethoxy)butanoate is sourced from PubChem (CID 101244806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).