methyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-phenylmethoxypentoxy)methyl]-2-methoxyoxane-2-carboxylate

C34H57NO10Si — CID 11377348

IUPACmethyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-phenylmethoxypentoxy)methyl]-2-methoxyoxane-2-carboxylate
SMILESCOC(=O)[C@]1(OC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](NC(C)=O)[C@H]([C@H](OCCCCCOCc2ccccc2)[C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C34H57NO10Si/c1-24(36)35-28-26(45-46(9,10)32(2,3)4)21-34(39-8,31(37)38-7)44-30(28)29(27-23-42-33(5,6)43-27)41-20-16-12-15-19-40-22-25-17-13-11-14-18-25/h11,13-14,17-18,26-30H,12,15-16,19-23H2,1-10H3,(H,35,36)/t26-,27+,28+,29+,30+,34-/m0/s1
InChIKeyDMPFLCDGVRLGMF-YTZAACTGSA-N
MW667.91 g/mol
LogP5.11
Rot. Bonds16

About methyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-phenylmethoxypentoxy)methyl]-2-methoxyoxane-2-carboxylate

methyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-phenylmethoxypentoxy)methyl]-2-methoxyoxane-2-carboxylate (PubChem CID 11377348) has the molecular formula C34H57NO10Si and a molecular weight of 667.91 g/mol. Its IUPAC name is methyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-phenylmethoxypentoxy)methyl]-2-methoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-phenylmethoxypentoxy)methyl]-2-methoxyoxane-2-carboxylate
PubChem CID11377348
Molecular FormulaC34H57NO10Si
Molecular Weight667.91 g/mol
Exact Mass667.38
IUPAC Namemethyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-phenylmethoxypentoxy)methyl]-2-methoxyoxane-2-carboxylate
SMILESCOC(=O)[C@]1(OC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](NC(C)=O)[C@H]([C@H](OCCCCCOCc2ccccc2)[C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C34H57NO10Si/c1-24(36)35-28-26(45-46(9,10)32(2,3)4)21-34(39-8,31(37)38-7)44-30(28)29(27-23-42-33(5,6)43-27)41-20-16-12-15-19-40-22-25-17-13-11-14-18-25/h11,13-14,17-18,26-30H,12,15-16,19-23H2,1-10H3,(H,35,36)/t26-,27+,28+,29+,30+,34-/m0/s1
InChIKeyDMPFLCDGVRLGMF-YTZAACTGSA-N
XLogP5.11
TPSA120.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.91
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-phenylmethoxypentoxy)methyl]-2-methoxyoxane-2-carboxylate with MolForge

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Related Compounds

(4S,5R,6R)-5-(2-amino-2-oxoethyl)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-methoxymethyl]-2-methoxyoxane-2-carboxylic acid
CID 68551838
methyl (2R,4S,5S,6R)-6-[(R)-benzoyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-2-phenylsulfanyloxane-2-carboxylate
CID 10919486
methyl (2S,4S,5R)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(1R,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate
CID 134973425
methyl (4S,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate
CID 58083971
benzyl (2R,3R)-2-[(3aR,4R,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 10100938
benzyl (2S,3S)-2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 10394673
(4R)-2,2-dimethyl-4-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-dioxolane
CID 71534406
methyl (2R,4R,5S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyoxane-2-carboxylate
CID 11813212
tert-butyl-[(2S,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-1-phenylmethoxypentan-3-yl]oxy-dimethylsilane
CID 11080355
2-O-benzyl 1-O-methyl (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[4.1.0]heptane-1,2-dicarboxylate
CID 56849516
methyl (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 71312836
methyl (2S,4S,5R)-5-acetamido-2,3-diazido-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methyloxane-2-carboxylate
CID 174110466

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-phenylmethoxypentoxy)methyl]-2-methoxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-phenylmethoxypentoxy)methyl]-2-methoxyoxane-2-carboxylate (CID 11377348) is methyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-phenylmethoxypentoxy)methyl]-2-methoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-phenylmethoxypentoxy)methyl]-2-methoxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-phenylmethoxypentoxy)methyl]-2-methoxyoxane-2-carboxylate is COC(=O)[C@]1(OC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](NC(C)=O)[C@H]([C@H](OCCCCCOCc2ccccc2)[C@H]2COC(C)(C)O2)O1.
What is the InChIKey of methyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-phenylmethoxypentoxy)methyl]-2-methoxyoxane-2-carboxylate?
The InChIKey is DMPFLCDGVRLGMF-YTZAACTGSA-N. The full InChI is InChI=1S/C34H57NO10Si/c1-24(36)35-28-26(45-46(9,10)32(2,3)4)21-34(39-8,31(37)38-7)44-30(28)29(27-23-42-33(5,6)43-27)41-20-16-12-15-19-40-22-25-17-13-11-14-18-25/h11,13-14,17-18,26-30H,12,15-16,19-23H2,1-10H3,(H,35,36)/t26-,27+,28+,29+,30+,34-/m0/s1.
What are the key properties of methyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-phenylmethoxypentoxy)methyl]-2-methoxyoxane-2-carboxylate?
methyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-phenylmethoxypentoxy)methyl]-2-methoxyoxane-2-carboxylate has a molecular weight of 667.91 g/mol, XLogP of 5.11, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-phenylmethoxypentoxy)methyl]-2-methoxyoxane-2-carboxylate is sourced from PubChem (CID 11377348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).