[(1R)-4-acetyloxy-5-amino-6-ethoxy-7-hydroxy-7-methoxy-1-phenylheptyl] acetate

C20H31NO7 — CID 163625520

IUPAC[(1R)-4-acetyloxy-5-amino-6-ethoxy-7-hydroxy-7-methoxy-1-phenylheptyl] acetate
SMILESCCOC(C(O)OC)C(N)C(CC[C@@H](OC(C)=O)c1ccccc1)OC(C)=O
InChIInChI=1S/C20H31NO7/c1-5-26-19(20(24)25-4)18(21)17(28-14(3)23)12-11-16(27-13(2)22)15-9-7-6-8-10-15/h6-10,16-20,24H,5,11-12,21H2,1-4H3/t16-,17?,18?,19?,20?/m1/s1
InChIKeyHRQYDAAATKFGOU-PISSXIKFSA-N
MW397.47 g/mol
LogP1.70
Rot. Bonds12

About [(1R)-4-acetyloxy-5-amino-6-ethoxy-7-hydroxy-7-methoxy-1-phenylheptyl] acetate

[(1R)-4-acetyloxy-5-amino-6-ethoxy-7-hydroxy-7-methoxy-1-phenylheptyl] acetate (PubChem CID 163625520) has the molecular formula C20H31NO7 and a molecular weight of 397.47 g/mol. Its IUPAC name is [(1R)-4-acetyloxy-5-amino-6-ethoxy-7-hydroxy-7-methoxy-1-phenylheptyl] acetate.

Molecular Properties

Compound Name[(1R)-4-acetyloxy-5-amino-6-ethoxy-7-hydroxy-7-methoxy-1-phenylheptyl] acetate
PubChem CID163625520
Molecular FormulaC20H31NO7
Molecular Weight397.47 g/mol
Exact Mass397.21
IUPAC Name[(1R)-4-acetyloxy-5-amino-6-ethoxy-7-hydroxy-7-methoxy-1-phenylheptyl] acetate
SMILESCCOC(C(O)OC)C(N)C(CC[C@@H](OC(C)=O)c1ccccc1)OC(C)=O
InChIInChI=1S/C20H31NO7/c1-5-26-19(20(24)25-4)18(21)17(28-14(3)23)12-11-16(27-13(2)22)15-9-7-6-8-10-15/h6-10,16-20,24H,5,11-12,21H2,1-4H3/t16-,17?,18?,19?,20?/m1/s1
InChIKeyHRQYDAAATKFGOU-PISSXIKFSA-N
XLogP1.70
TPSA117.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-phenylpentyl] acetate
CID 12651064
methyl 7-acetyloxy-4-hydroxy-7-phenylhept-2-ynoate
CID 101438911
[(1R)-2-methoxy-1-phenylethyl] acetate
CID 101055201
[4-(methylamino)-4-oxo-1-phenylbutyl] acetate
CID 71678078
ethyl (4R)-4-acetyloxy-2-methylidene-4-phenylbutanoate
CID 11207729
[2-(tert-butylamino)-1-phenylethyl] acetate
CID 174893597
[(E)-8-acetyloxy-1,8-diphenyloct-5-enyl] acetate
CID 66559815
[(2R,4S)-4-acetyloxy-2-hydroxy-2-methyl-4-phenylbutyl] acetate
CID 134934696
ethyl 3-[[(2S)-2-acetyloxy-2-phenylethyl]amino]-3-oxopropanoate
CID 124895899
3-acetyloxy-3-phenylpropanoic acid;1,1'-biphenyl
CID 19790806
ethyl 2-[hydroxy(phenyl)methyl]octanoate
CID 101333316
ethyl 5-methoxy-2-nitroso-5-phenylpentanoate
CID 54367486

Frequently Asked Questions

What is the IUPAC name of [(1R)-4-acetyloxy-5-amino-6-ethoxy-7-hydroxy-7-methoxy-1-phenylheptyl] acetate?
The IUPAC name of [(1R)-4-acetyloxy-5-amino-6-ethoxy-7-hydroxy-7-methoxy-1-phenylheptyl] acetate (CID 163625520) is [(1R)-4-acetyloxy-5-amino-6-ethoxy-7-hydroxy-7-methoxy-1-phenylheptyl] acetate.
What is the SMILES notation for [(1R)-4-acetyloxy-5-amino-6-ethoxy-7-hydroxy-7-methoxy-1-phenylheptyl] acetate?
The canonical SMILES for [(1R)-4-acetyloxy-5-amino-6-ethoxy-7-hydroxy-7-methoxy-1-phenylheptyl] acetate is CCOC(C(O)OC)C(N)C(CC[C@@H](OC(C)=O)c1ccccc1)OC(C)=O.
What is the InChIKey of [(1R)-4-acetyloxy-5-amino-6-ethoxy-7-hydroxy-7-methoxy-1-phenylheptyl] acetate?
The InChIKey is HRQYDAAATKFGOU-PISSXIKFSA-N. The full InChI is InChI=1S/C20H31NO7/c1-5-26-19(20(24)25-4)18(21)17(28-14(3)23)12-11-16(27-13(2)22)15-9-7-6-8-10-15/h6-10,16-20,24H,5,11-12,21H2,1-4H3/t16-,17?,18?,19?,20?/m1/s1.
What are the key properties of [(1R)-4-acetyloxy-5-amino-6-ethoxy-7-hydroxy-7-methoxy-1-phenylheptyl] acetate?
[(1R)-4-acetyloxy-5-amino-6-ethoxy-7-hydroxy-7-methoxy-1-phenylheptyl] acetate has a molecular weight of 397.47 g/mol, XLogP of 1.70, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-acetyloxy-5-amino-6-ethoxy-7-hydroxy-7-methoxy-1-phenylheptyl] acetate is sourced from PubChem (CID 163625520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).