[(1S)-2-[[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyl-4-trimethylsilyloxyoxan-2-yl]-methoxymethyl]-(2-trimethylsilylethoxycarbonyl)amino]-1-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]-2-oxoethyl] benzoate

C41H69NO12Si2 — CID 23631481

IUPAC[(1S)-2-[[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyl-4-trimethylsilyloxyoxan-2-yl]-methoxymethyl]-(2-trimethylsilylethoxycarbonyl)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(=O)OCC[Si](C)(C)C)[C@@H](OC)[C@@H]2C[C@@H](O[Si](C)(C)C)C(C)(C)[C@@H](C[C@@H](COC)OC)O2)O[C@H](C)[C@@H]1C
InChIInChI=1S/C41H69NO12Si2/c1-27-25-41(49-9,53-29(3)28(27)2)35(52-38(44)30-19-17-16-18-20-30)36(43)42(39(45)50-21-22-55(10,11)12)37(48-8)32-24-34(54-56(13,14)15)40(4,5)33(51-32)23-31(47-7)26-46-6/h16-20,28-29,31-35,37H,1,21-26H2,2-15H3/t28-,29-,31+,32+,33-,34-,35-,37+,41-/m1/s1
InChIKeyNCXUTEFTFOROGJ-YHSCTUJZSA-N
MW824.17 g/mol
LogP7.29
Rot. Bonds18

About [(1S)-2-[[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyl-4-trimethylsilyloxyoxan-2-yl]-methoxymethyl]-(2-trimethylsilylethoxycarbonyl)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-trimethylsilyloxyoxan-2-yl]-methoxymethyl]-(2-trimethylsilylethoxycarbonyl)amino]-1-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]-2-oxoethyl] benzoate (PubChem CID 23631481) has the molecular formula C41H69NO12Si2 and a molecular weight of 824.17 g/mol. Its IUPAC name is [(1S)-2-[[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyl-4-trimethylsilyloxyoxan-2-yl]-methoxymethyl]-(2-trimethylsilylethoxycarbonyl)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-trimethylsilyloxyoxan-2-yl]-methoxymethyl]-(2-trimethylsilylethoxycarbonyl)amino]-1-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]-2-oxoethyl] benzoate
PubChem CID23631481
Molecular FormulaC41H69NO12Si2
Molecular Weight824.17 g/mol
Exact Mass823.44
IUPAC Name[(1S)-2-[[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyl-4-trimethylsilyloxyoxan-2-yl]-methoxymethyl]-(2-trimethylsilylethoxycarbonyl)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(=O)OCC[Si](C)(C)C)[C@@H](OC)[C@@H]2C[C@@H](O[Si](C)(C)C)C(C)(C)[C@@H](C[C@@H](COC)OC)O2)O[C@H](C)[C@@H]1C
InChIInChI=1S/C41H69NO12Si2/c1-27-25-41(49-9,53-29(3)28(27)2)35(52-38(44)30-19-17-16-18-20-30)36(43)42(39(45)50-21-22-55(10,11)12)37(48-8)32-24-34(54-56(13,14)15)40(4,5)33(51-32)23-31(47-7)26-46-6/h16-20,28-29,31-35,37H,1,21-26H2,2-15H3/t28-,29-,31+,32+,33-,34-,35-,37+,41-/m1/s1
InChIKeyNCXUTEFTFOROGJ-YHSCTUJZSA-N
XLogP7.29
TPSA137.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.17
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-trimethylsilyloxyoxan-2-yl]-methoxymethyl]-(2-trimethylsilylethoxycarbonyl)amino]-1-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]-2-oxoethyl] benzoate with MolForge

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Related Compounds

[(1S)-2-chloro-2-oxo-1-[(2R,5R,6R)-2,5,6-trimethyloxan-2-yl]ethyl] benzoate;(1S,4R)-4-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-1-hydroxy-1-[(2R,5R,6R)-2,5,6-trimethyloxan-2-yl]pentan-2-one;(1S,4R)-4-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-methoxy-5,5-dimethyloxan-2-yl]-1-hydroxy-1-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-one
CID 160680243
[(2R,4R,6S)-6-carbamoyl-2-[(2S)-2,3-dimethoxypropyl]-3,3-dimethyloxan-4-yl] benzoate
CID 11337950
(2S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-(3-hydroxy-2-methoxypropyl)-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 170020102
(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-[3-(2,5-dioxopyrrol-1-yl)propoxy]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 90208942
(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 76959410
[(2S)-3-[(2R,4R)-4-hydroxy-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] N-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propyl]carbamate
CID 156647079
(2S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2S)-2-hydroxy-3-methylsulfanyloxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 170020425
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
[(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate
CID 99684130
[(2S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzoyloxypropyl] benzoate
CID 155130367
[(1R)-1-[(4S,5S)-5-[(1R)-1-benzoyloxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] benzoate
CID 14504024
(1-hydroxy-3-methoxypropan-2-yl) benzoate
CID 54162892

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyl-4-trimethylsilyloxyoxan-2-yl]-methoxymethyl]-(2-trimethylsilylethoxycarbonyl)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-trimethylsilyloxyoxan-2-yl]-methoxymethyl]-(2-trimethylsilylethoxycarbonyl)amino]-1-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]-2-oxoethyl] benzoate (CID 23631481) is [(1S)-2-[[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyl-4-trimethylsilyloxyoxan-2-yl]-methoxymethyl]-(2-trimethylsilylethoxycarbonyl)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-trimethylsilyloxyoxan-2-yl]-methoxymethyl]-(2-trimethylsilylethoxycarbonyl)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-trimethylsilyloxyoxan-2-yl]-methoxymethyl]-(2-trimethylsilylethoxycarbonyl)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(=O)OCC[Si](C)(C)C)[C@@H](OC)[C@@H]2C[C@@H](O[Si](C)(C)C)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-trimethylsilyloxyoxan-2-yl]-methoxymethyl]-(2-trimethylsilylethoxycarbonyl)amino]-1-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]-2-oxoethyl] benzoate?
The InChIKey is NCXUTEFTFOROGJ-YHSCTUJZSA-N. The full InChI is InChI=1S/C41H69NO12Si2/c1-27-25-41(49-9,53-29(3)28(27)2)35(52-38(44)30-19-17-16-18-20-30)36(43)42(39(45)50-21-22-55(10,11)12)37(48-8)32-24-34(54-56(13,14)15)40(4,5)33(51-32)23-31(47-7)26-46-6/h16-20,28-29,31-35,37H,1,21-26H2,2-15H3/t28-,29-,31+,32+,33-,34-,35-,37+,41-/m1/s1.
What are the key properties of [(1S)-2-[[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyl-4-trimethylsilyloxyoxan-2-yl]-methoxymethyl]-(2-trimethylsilylethoxycarbonyl)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-trimethylsilyloxyoxan-2-yl]-methoxymethyl]-(2-trimethylsilylethoxycarbonyl)amino]-1-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]-2-oxoethyl] benzoate has a molecular weight of 824.17 g/mol, XLogP of 7.29, 18 rotatable bonds, 0 hydrogen bond donors, and 12 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-trimethylsilyloxyoxan-2-yl]-methoxymethyl]-(2-trimethylsilylethoxycarbonyl)amino]-1-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]-2-oxoethyl] benzoate is sourced from PubChem (CID 23631481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).