[(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

C39H65NO10Si — CID 89399456

IUPAC[(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
SMILESC=C1C[C@](OC)([C@H](OC(=O)c2ccccc2)C(=O)N[C@@H](OCC)[C@@H]2C[C@@H](O[Si](CC)(CC)CC)C(C)(C)[C@@H](C[C@@H](COC)OC)O2)O[C@H](C)[C@@H]1C
InChIInChI=1S/C39H65NO10Si/c1-13-46-36(31-23-33(50-51(14-2,15-3)16-4)38(8,9)32(47-31)22-30(44-11)25-43-10)40-35(41)34(48-37(42)29-20-18-17-19-21-29)39(45-12)24-26(5)27(6)28(7)49-39/h17-21,27-28,30-34,36H,5,13-16,22-25H2,1-4,6-12H3,(H,40,41)/t27-,28-,30+,31+,32-,33-,34-,36+,39-/m1/s1
InChIKeyMXTAQSKNFMQJMU-MOVYKNLYSA-N
MW736.03 g/mol
LogP6.66
Rot. Bonds19

About [(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

[(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 (PubChem CID 89399456) has the molecular formula C39H65NO10Si and a molecular weight of 736.03 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID89399456
Molecular FormulaC39H65NO10Si
Molecular Weight736.03 g/mol
Exact Mass735.44
IUPAC Name[(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
SMILESC=C1C[C@](OC)([C@H](OC(=O)c2ccccc2)C(=O)N[C@@H](OCC)[C@@H]2C[C@@H](O[Si](CC)(CC)CC)C(C)(C)[C@@H](C[C@@H](COC)OC)O2)O[C@H](C)[C@@H]1C
InChIInChI=1S/C39H65NO10Si/c1-13-46-36(31-23-33(50-51(14-2,15-3)16-4)38(8,9)32(47-31)22-30(44-11)25-43-10)40-35(41)34(48-37(42)29-20-18-17-19-21-29)39(45-12)24-26(5)27(6)28(7)49-39/h17-21,27-28,30-34,36H,5,13-16,22-25H2,1-4,6-12H3,(H,40,41)/t27-,28-,30+,31+,32-,33-,34-,36+,39-/m1/s1
InChIKeyMXTAQSKNFMQJMU-MOVYKNLYSA-N
XLogP6.66
TPSA120.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.03
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C[C@](OC)([C@H](OC(=O)c2ccccc2)C(=O)N[C@@H](OCC)[C@@H]2C[C@@H](O[Si](CC)(CC)CC)C(C)(C)[C@@H](C[C@@H](COC)OC)O2)O[C@H](C)[C@@H]1C.
What is the InChIKey of [(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?
The InChIKey is MXTAQSKNFMQJMU-MOVYKNLYSA-N. The full InChI is InChI=1S/C39H65NO10Si/c1-13-46-36(31-23-33(50-51(14-2,15-3)16-4)38(8,9)32(47-31)22-30(44-11)25-43-10)40-35(41)34(48-37(42)29-20-18-17-19-21-29)39(45-12)24-26(5)27(6)28(7)49-39/h17-21,27-28,30-34,36H,5,13-16,22-25H2,1-4,6-12H3,(H,40,41)/t27-,28-,30+,31+,32-,33-,34-,36+,39-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 736.03 g/mol, XLogP of 6.66, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 89399456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).