ethyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]-2,2-difluoroacetate

C32H41F2NO9Si — CID 102286212

IUPACethyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C32H41F2NO9Si/c1-8-40-30(39)32(33,34)29-26(35-20(2)36)28(43-22(4)38)27(42-21(3)37)25(44-29)19-41-45(31(5,6)7,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,25-29H,8,19H2,1-7H3,(H,35,36)/t25-,26-,27-,28-,29-/m1/s1
InChIKeyFKXBYTMAVNEABO-HWVUQVAQSA-N
MW649.76 g/mol
LogP2.90
Rot. Bonds11

About ethyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]-2,2-difluoroacetate

ethyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]-2,2-difluoroacetate (PubChem CID 102286212) has the molecular formula C32H41F2NO9Si and a molecular weight of 649.76 g/mol. Its IUPAC name is ethyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]-2,2-difluoroacetate
PubChem CID102286212
Molecular FormulaC32H41F2NO9Si
Molecular Weight649.76 g/mol
Exact Mass649.25
IUPAC Nameethyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C32H41F2NO9Si/c1-8-40-30(39)32(33,34)29-26(35-20(2)36)28(43-22(4)38)27(42-21(3)37)25(44-29)19-41-45(31(5,6)7,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,25-29H,8,19H2,1-7H3,(H,35,36)/t25-,26-,27-,28-,29-/m1/s1
InChIKeyFKXBYTMAVNEABO-HWVUQVAQSA-N
XLogP2.90
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.76
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]-2,2-difluoroacetate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[tert-butyl-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-phenylsilyl]oxyoxan-2-yl]methyl acetate
CID 11787938
[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[tert-butyl-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-phenylsilyl]oxyoxan-2-yl]methyl acetate
CID 101271150
methyl 12-[[(2S,3R,4R,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]oxan-3-yl]amino]-12-oxododecanoate
CID 171480518
[(2R,3R,4R,5S,6R)-5-dimethylsilyloxy-2-methoxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[3-(9-phenylnonanoyloxy)tetradecanoylamino]oxan-4-yl] 9-phenylnonanoate
CID 173303523
(3R)-4-[(2S,3S,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-hydroxyoxan-2-yl]oxy-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]butanoic acid
CID 174059250
(3R)-4-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-hydroxyoxan-2-yl]oxy-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]butanoic acid
CID 174059251
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-2-hydroxyoxane-2-carboxylate
CID 101350656
N-[(3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxooxan-3-yl]acetamide
CID 101353452

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]-2,2-difluoroacetate (CID 102286212) is ethyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O.
What is the InChIKey of ethyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]-2,2-difluoroacetate?
The InChIKey is FKXBYTMAVNEABO-HWVUQVAQSA-N. The full InChI is InChI=1S/C32H41F2NO9Si/c1-8-40-30(39)32(33,34)29-26(35-20(2)36)28(43-22(4)38)27(42-21(3)37)25(44-29)19-41-45(31(5,6)7,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,25-29H,8,19H2,1-7H3,(H,35,36)/t25-,26-,27-,28-,29-/m1/s1.
What are the key properties of ethyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]-2,2-difluoroacetate?
ethyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]-2,2-difluoroacetate has a molecular weight of 649.76 g/mol, XLogP of 2.90, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]-2,2-difluoroacetate is sourced from PubChem (CID 102286212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).