[(2S,3R,5R)-5-methoxy-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-5-[(2R,4S)-4-methyl-5-(2-trimethylsilylethoxycarbonylamino)pentan-2-yl]oxolan-3-yl] benzoate

C30H47NO8Si — CID 135079030

IUPAC[(2S,3R,5R)-5-methoxy-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-5-[(2R,4S)-4-methyl-5-(2-trimethylsilylethoxycarbonylamino)pentan-2-yl]oxolan-3-yl] benzoate
SMILESCO[C@]1([C@H](C)C[C@H](C)CNC(=O)OCC[Si](C)(C)C)C[C@@H](OC(=O)c2ccccc2)[C@H]([C@@H]2C[C@@H](C)CC(=O)O2)O1
InChIInChI=1S/C30H47NO8Si/c1-20-16-24(37-26(32)17-20)27-25(38-28(33)23-11-9-8-10-12-23)18-30(35-4,39-27)22(3)15-21(2)19-31-29(34)36-13-14-40(5,6)7/h8-12,20-22,24-25,27H,13-19H2,1-7H3,(H,31,34)/t20-,21+,22-,24+,25-,27+,30-/m1/s1
InChIKeyLOQVQNAYZNFZKY-XDTLFOAWSA-N
MW577.79 g/mol
LogP5.41
Rot. Bonds12

About [(2S,3R,5R)-5-methoxy-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-5-[(2R,4S)-4-methyl-5-(2-trimethylsilylethoxycarbonylamino)pentan-2-yl]oxolan-3-yl] benzoate

[(2S,3R,5R)-5-methoxy-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-5-[(2R,4S)-4-methyl-5-(2-trimethylsilylethoxycarbonylamino)pentan-2-yl]oxolan-3-yl] benzoate (PubChem CID 135079030) has the molecular formula C30H47NO8Si and a molecular weight of 577.79 g/mol. Its IUPAC name is [(2S,3R,5R)-5-methoxy-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-5-[(2R,4S)-4-methyl-5-(2-trimethylsilylethoxycarbonylamino)pentan-2-yl]oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,5R)-5-methoxy-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-5-[(2R,4S)-4-methyl-5-(2-trimethylsilylethoxycarbonylamino)pentan-2-yl]oxolan-3-yl] benzoate
PubChem CID135079030
Molecular FormulaC30H47NO8Si
Molecular Weight577.79 g/mol
Exact Mass577.31
IUPAC Name[(2S,3R,5R)-5-methoxy-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-5-[(2R,4S)-4-methyl-5-(2-trimethylsilylethoxycarbonylamino)pentan-2-yl]oxolan-3-yl] benzoate
SMILESCO[C@]1([C@H](C)C[C@H](C)CNC(=O)OCC[Si](C)(C)C)C[C@@H](OC(=O)c2ccccc2)[C@H]([C@@H]2C[C@@H](C)CC(=O)O2)O1
InChIInChI=1S/C30H47NO8Si/c1-20-16-24(37-26(32)17-20)27-25(38-28(33)23-11-9-8-10-12-23)18-30(35-4,39-27)22(3)15-21(2)19-31-29(34)36-13-14-40(5,6)7/h8-12,20-22,24-25,27H,13-19H2,1-7H3,(H,31,34)/t20-,21+,22-,24+,25-,27+,30-/m1/s1
InChIKeyLOQVQNAYZNFZKY-XDTLFOAWSA-N
XLogP5.41
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.79
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3R,5R)-5-methoxy-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-5-[(2R,4S)-4-methyl-5-(2-trimethylsilylethoxycarbonylamino)pentan-2-yl]oxolan-3-yl] benzoate with MolForge

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Related Compounds

2-trimethylsilylethyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate
CID 11307308
[(2R,3R,4S,5R,6R)-6-[5-(phenylmethoxycarbonylamino)pentoxy]-3,4,5-tri(undecanoyloxy)oxan-2-yl]methyl undecanoate
CID 54367845
[(2S,3S)-3-(heptadecylcarbamoyloxy)oxan-2-yl]methyl benzoate
CID 70418862
[(1S)-2-[[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-ethoxymethyl]amino]-1-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]-2-oxoethyl] benzoate
CID 89399456
[(2R,3R,4R,5R,6R)-3,4-dibenzoyloxy-6-[5-(heptylamino)-5-oxopentoxy]-5-methyloxan-2-yl]methyl benzoate
CID 124164328
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[8-(phenylmethoxycarbonylamino)octoxy]oxan-2-yl]methyl acetate
CID 155433709
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate
CID 155433750
[(3aS,4R,6R,6aS)-6-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 10554388
[(3aS,4R,6R,6aS)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 10768731
[(4R,5S)-5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate
CID 11061099
[(4S,5R)-5-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate
CID 11082615
[(2S,3R)-5-methoxy-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-5-[(2R,4S)-4-methyl-5-(2-trimethylsilylethoxycarbonylamino)pentan-2-yl]oxolan-3-yl] benzoate
CID 11342212

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5R)-5-methoxy-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-5-[(2R,4S)-4-methyl-5-(2-trimethylsilylethoxycarbonylamino)pentan-2-yl]oxolan-3-yl] benzoate?
The IUPAC name of [(2S,3R,5R)-5-methoxy-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-5-[(2R,4S)-4-methyl-5-(2-trimethylsilylethoxycarbonylamino)pentan-2-yl]oxolan-3-yl] benzoate (CID 135079030) is [(2S,3R,5R)-5-methoxy-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-5-[(2R,4S)-4-methyl-5-(2-trimethylsilylethoxycarbonylamino)pentan-2-yl]oxolan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,5R)-5-methoxy-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-5-[(2R,4S)-4-methyl-5-(2-trimethylsilylethoxycarbonylamino)pentan-2-yl]oxolan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,5R)-5-methoxy-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-5-[(2R,4S)-4-methyl-5-(2-trimethylsilylethoxycarbonylamino)pentan-2-yl]oxolan-3-yl] benzoate is CO[C@]1([C@H](C)C[C@H](C)CNC(=O)OCC[Si](C)(C)C)C[C@@H](OC(=O)c2ccccc2)[C@H]([C@@H]2C[C@@H](C)CC(=O)O2)O1.
What is the InChIKey of [(2S,3R,5R)-5-methoxy-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-5-[(2R,4S)-4-methyl-5-(2-trimethylsilylethoxycarbonylamino)pentan-2-yl]oxolan-3-yl] benzoate?
The InChIKey is LOQVQNAYZNFZKY-XDTLFOAWSA-N. The full InChI is InChI=1S/C30H47NO8Si/c1-20-16-24(37-26(32)17-20)27-25(38-28(33)23-11-9-8-10-12-23)18-30(35-4,39-27)22(3)15-21(2)19-31-29(34)36-13-14-40(5,6)7/h8-12,20-22,24-25,27H,13-19H2,1-7H3,(H,31,34)/t20-,21+,22-,24+,25-,27+,30-/m1/s1.
What are the key properties of [(2S,3R,5R)-5-methoxy-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-5-[(2R,4S)-4-methyl-5-(2-trimethylsilylethoxycarbonylamino)pentan-2-yl]oxolan-3-yl] benzoate?
[(2S,3R,5R)-5-methoxy-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-5-[(2R,4S)-4-methyl-5-(2-trimethylsilylethoxycarbonylamino)pentan-2-yl]oxolan-3-yl] benzoate has a molecular weight of 577.79 g/mol, XLogP of 5.41, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5R)-5-methoxy-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-5-[(2R,4S)-4-methyl-5-(2-trimethylsilylethoxycarbonylamino)pentan-2-yl]oxolan-3-yl] benzoate is sourced from PubChem (CID 135079030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).