[(2R,3R,4R,8S,9S,11S,12R,13S)-11-[tert-butyl(dimethyl)silyl]oxy-1-(5,5-dimethyl-1,3-dioxan-2-yl)-9,13-dimethoxy-2,4,8,12-tetramethyl-5,15-dioxopentadecan-3-yl] acetate

C35H66O9Si — CID 10985192

IUPAC[(2R,3R,4R,8S,9S,11S,12R,13S)-11-[tert-butyl(dimethyl)silyl]oxy-1-(5,5-dimethyl-1,3-dioxan-2-yl)-9,13-dimethoxy-2,4,8,12-tetramethyl-5,15-dioxopentadecan-3-yl] acetate
SMILESCO[C@@H](CC=O)[C@@H](C)[C@H](C[C@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC(C)=O)[C@H](C)CC1OCC(C)(C)CO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H66O9Si/c1-23(30(40-12)20-31(26(4)29(39-11)17-18-36)44-45(13,14)34(6,7)8)15-16-28(38)25(3)33(43-27(5)37)24(2)19-32-41-21-35(9,10)22-42-32/h18,23-26,29-33H,15-17,19-22H2,1-14H3/t23-,24+,25-,26+,29-,30-,31-,33+/m0/s1
InChIKeyJOUHGRMWWHSLMB-MFAPJVLHSA-N
MW658.99 g/mol
LogP7.00
Rot. Bonds20

About [(2R,3R,4R,8S,9S,11S,12R,13S)-11-[tert-butyl(dimethyl)silyl]oxy-1-(5,5-dimethyl-1,3-dioxan-2-yl)-9,13-dimethoxy-2,4,8,12-tetramethyl-5,15-dioxopentadecan-3-yl] acetate

[(2R,3R,4R,8S,9S,11S,12R,13S)-11-[tert-butyl(dimethyl)silyl]oxy-1-(5,5-dimethyl-1,3-dioxan-2-yl)-9,13-dimethoxy-2,4,8,12-tetramethyl-5,15-dioxopentadecan-3-yl] acetate (PubChem CID 10985192) has the molecular formula C35H66O9Si and a molecular weight of 658.99 g/mol. Its IUPAC name is [(2R,3R,4R,8S,9S,11S,12R,13S)-11-[tert-butyl(dimethyl)silyl]oxy-1-(5,5-dimethyl-1,3-dioxan-2-yl)-9,13-dimethoxy-2,4,8,12-tetramethyl-5,15-dioxopentadecan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,8S,9S,11S,12R,13S)-11-[tert-butyl(dimethyl)silyl]oxy-1-(5,5-dimethyl-1,3-dioxan-2-yl)-9,13-dimethoxy-2,4,8,12-tetramethyl-5,15-dioxopentadecan-3-yl] acetate
PubChem CID10985192
Molecular FormulaC35H66O9Si
Molecular Weight658.99 g/mol
Exact Mass658.45
IUPAC Name[(2R,3R,4R,8S,9S,11S,12R,13S)-11-[tert-butyl(dimethyl)silyl]oxy-1-(5,5-dimethyl-1,3-dioxan-2-yl)-9,13-dimethoxy-2,4,8,12-tetramethyl-5,15-dioxopentadecan-3-yl] acetate
SMILESCO[C@@H](CC=O)[C@@H](C)[C@H](C[C@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC(C)=O)[C@H](C)CC1OCC(C)(C)CO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H66O9Si/c1-23(30(40-12)20-31(26(4)29(39-11)17-18-36)44-45(13,14)34(6,7)8)15-16-28(38)25(3)33(43-27(5)37)24(2)19-32-41-21-35(9,10)22-42-32/h18,23-26,29-33H,15-17,19-22H2,1-14H3/t23-,24+,25-,26+,29-,30-,31-,33+/m0/s1
InChIKeyJOUHGRMWWHSLMB-MFAPJVLHSA-N
XLogP7.00
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.99
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,8S,9S,11S,12R,13S)-11-[tert-butyl(dimethyl)silyl]oxy-1-(5,5-dimethyl-1,3-dioxan-2-yl)-9,13-dimethoxy-2,4,8,12-tetramethyl-5,15-dioxopentadecan-3-yl] acetate with MolForge

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Related Compounds

[(4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxoethyl)oxan-2-yl] acetate
CID 11624354
methyl 2-[(2S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2S,3S)-3-methoxy-4-oxobutan-2-yl]-5-methyloxan-2-yl]acetate
CID 11362502
methyl 2-[(2R,3R,4R,6R)-3-methyl-6-(2-oxoethyl)-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11395069
methyl 2-[(2R,4S,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetate
CID 24862450
methyl 2-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-[(2S)-1-oxopropan-2-yl]oxan-2-yl]acetate
CID 24879906
(2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanal
CID 25052809
methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-(2-oxoethyl)oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 56590398
1-[(2R,4S,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]propan-2-one
CID 102522910
(2R,3R,4R,5R,6R)-6-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethyl-3,5-bis(triethylsilyloxy)heptanal
CID 134953250
1-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]propan-2-one
CID 134969675
3-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one
CID 134969856
[(2S,4S,5S,6R,7R,8R)-4,6,8-trimethyl-9-oxo-2,5,7-tris(triethylsilyloxy)nonyl] 2,2-dimethylpropanoate
CID 135017575

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,8S,9S,11S,12R,13S)-11-[tert-butyl(dimethyl)silyl]oxy-1-(5,5-dimethyl-1,3-dioxan-2-yl)-9,13-dimethoxy-2,4,8,12-tetramethyl-5,15-dioxopentadecan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,8S,9S,11S,12R,13S)-11-[tert-butyl(dimethyl)silyl]oxy-1-(5,5-dimethyl-1,3-dioxan-2-yl)-9,13-dimethoxy-2,4,8,12-tetramethyl-5,15-dioxopentadecan-3-yl] acetate (CID 10985192) is [(2R,3R,4R,8S,9S,11S,12R,13S)-11-[tert-butyl(dimethyl)silyl]oxy-1-(5,5-dimethyl-1,3-dioxan-2-yl)-9,13-dimethoxy-2,4,8,12-tetramethyl-5,15-dioxopentadecan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,8S,9S,11S,12R,13S)-11-[tert-butyl(dimethyl)silyl]oxy-1-(5,5-dimethyl-1,3-dioxan-2-yl)-9,13-dimethoxy-2,4,8,12-tetramethyl-5,15-dioxopentadecan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,8S,9S,11S,12R,13S)-11-[tert-butyl(dimethyl)silyl]oxy-1-(5,5-dimethyl-1,3-dioxan-2-yl)-9,13-dimethoxy-2,4,8,12-tetramethyl-5,15-dioxopentadecan-3-yl] acetate is CO[C@@H](CC=O)[C@@H](C)[C@H](C[C@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC(C)=O)[C@H](C)CC1OCC(C)(C)CO1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,3R,4R,8S,9S,11S,12R,13S)-11-[tert-butyl(dimethyl)silyl]oxy-1-(5,5-dimethyl-1,3-dioxan-2-yl)-9,13-dimethoxy-2,4,8,12-tetramethyl-5,15-dioxopentadecan-3-yl] acetate?
The InChIKey is JOUHGRMWWHSLMB-MFAPJVLHSA-N. The full InChI is InChI=1S/C35H66O9Si/c1-23(30(40-12)20-31(26(4)29(39-11)17-18-36)44-45(13,14)34(6,7)8)15-16-28(38)25(3)33(43-27(5)37)24(2)19-32-41-21-35(9,10)22-42-32/h18,23-26,29-33H,15-17,19-22H2,1-14H3/t23-,24+,25-,26+,29-,30-,31-,33+/m0/s1.
What are the key properties of [(2R,3R,4R,8S,9S,11S,12R,13S)-11-[tert-butyl(dimethyl)silyl]oxy-1-(5,5-dimethyl-1,3-dioxan-2-yl)-9,13-dimethoxy-2,4,8,12-tetramethyl-5,15-dioxopentadecan-3-yl] acetate?
[(2R,3R,4R,8S,9S,11S,12R,13S)-11-[tert-butyl(dimethyl)silyl]oxy-1-(5,5-dimethyl-1,3-dioxan-2-yl)-9,13-dimethoxy-2,4,8,12-tetramethyl-5,15-dioxopentadecan-3-yl] acetate has a molecular weight of 658.99 g/mol, XLogP of 7.00, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,8S,9S,11S,12R,13S)-11-[tert-butyl(dimethyl)silyl]oxy-1-(5,5-dimethyl-1,3-dioxan-2-yl)-9,13-dimethoxy-2,4,8,12-tetramethyl-5,15-dioxopentadecan-3-yl] acetate is sourced from PubChem (CID 10985192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).