[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]carbamate

C26H33NO6 — CID 59441480

IUPAC[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]carbamate
SMILESCCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC(=O)Nc2ccc(/C=C/c3ccc(C)cc3)cc2)[C@@H]1OC
InChIInChI=1S/C26H33NO6/c1-6-31-23-22(29-4)18(3)32-25(24(23)30-5)33-26(28)27-21-15-13-20(14-16-21)12-11-19-9-7-17(2)8-10-19/h7-16,18,22-25H,6H2,1-5H3,(H,27,28)/b12-11+/t18-,22-,23+,24+,25-/m0/s1
InChIKeyRWDAMCFJEMBVLW-NPBZCXDFSA-N
MW455.55 g/mol
LogP4.89
Rot. Bonds8

About [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]carbamate

[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]carbamate (PubChem CID 59441480) has the molecular formula C26H33NO6 and a molecular weight of 455.55 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]carbamate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]carbamate
PubChem CID59441480
Molecular FormulaC26H33NO6
Molecular Weight455.55 g/mol
Exact Mass455.23
IUPAC Name[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]carbamate
SMILESCCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC(=O)Nc2ccc(/C=C/c3ccc(C)cc3)cc2)[C@@H]1OC
InChIInChI=1S/C26H33NO6/c1-6-31-23-22(29-4)18(3)32-25(24(23)30-5)33-26(28)27-21-15-13-20(14-16-21)12-11-19-9-7-17(2)8-10-19/h7-16,18,22-25H,6H2,1-5H3,(H,27,28)/b12-11+/t18-,22-,23+,24+,25-/m0/s1
InChIKeyRWDAMCFJEMBVLW-NPBZCXDFSA-N
XLogP4.89
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]carbamate?
The IUPAC name of [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]carbamate (CID 59441480) is [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]carbamate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]carbamate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]carbamate is CCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC(=O)Nc2ccc(/C=C/c3ccc(C)cc3)cc2)[C@@H]1OC.
What is the InChIKey of [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]carbamate?
The InChIKey is RWDAMCFJEMBVLW-NPBZCXDFSA-N. The full InChI is InChI=1S/C26H33NO6/c1-6-31-23-22(29-4)18(3)32-25(24(23)30-5)33-26(28)27-21-15-13-20(14-16-21)12-11-19-9-7-17(2)8-10-19/h7-16,18,22-25H,6H2,1-5H3,(H,27,28)/b12-11+/t18-,22-,23+,24+,25-/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]carbamate?
[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]carbamate has a molecular weight of 455.55 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]carbamate is sourced from PubChem (CID 59441480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).