[(2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate

C37H46Cl3NO13 — CID 101220448

IUPAC[(2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C37H46Cl3NO13/c1-21(42)44-18-24-27(45-16-22-12-8-6-9-13-22)29(46-17-23-14-10-7-11-15-23)26(41-34(43)48-20-37(38,39)40)32(49-24)47-19-25-28-30(52-35(2,3)51-28)31-33(50-25)54-36(4,5)53-31/h6-15,24-33H,16-20H2,1-5H3,(H,41,43)/t24-,25-,26-,27-,28+,29-,30+,31-,32-,33-/m1/s1
InChIKeyKATRZULVEOIKFQ-ZPWRFUDKSA-N
MW819.13 g/mol
LogP5.32
Rot. Bonds13

About [(2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate (PubChem CID 101220448) has the molecular formula C37H46Cl3NO13 and a molecular weight of 819.13 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
PubChem CID101220448
Molecular FormulaC37H46Cl3NO13
Molecular Weight819.13 g/mol
Exact Mass817.20
IUPAC Name[(2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C37H46Cl3NO13/c1-21(42)44-18-24-27(45-16-22-12-8-6-9-13-22)29(46-17-23-14-10-7-11-15-23)26(41-34(43)48-20-37(38,39)40)32(49-24)47-19-25-28-30(52-35(2,3)51-28)31-33(50-25)54-36(4,5)53-31/h6-15,24-33H,16-20H2,1-5H3,(H,41,43)/t24-,25-,26-,27-,28+,29-,30+,31-,32-,33-/m1/s1
InChIKeyKATRZULVEOIKFQ-ZPWRFUDKSA-N
XLogP5.32
TPSA147.70 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.13
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate (CID 101220448) is [(2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
The InChIKey is KATRZULVEOIKFQ-ZPWRFUDKSA-N. The full InChI is InChI=1S/C37H46Cl3NO13/c1-21(42)44-18-24-27(45-16-22-12-8-6-9-13-22)29(46-17-23-14-10-7-11-15-23)26(41-34(43)48-20-37(38,39)40)32(49-24)47-19-25-28-30(52-35(2,3)51-28)31-33(50-25)54-36(4,5)53-31/h6-15,24-33H,16-20H2,1-5H3,(H,41,43)/t24-,25-,26-,27-,28+,29-,30+,31-,32-,33-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate has a molecular weight of 819.13 g/mol, XLogP of 5.32, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 101220448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).