[(4R,5S,6S,7R)-4,5,6-triacetyloxy-3-methoxy-4,5,6,7-tetrahydrooxazepin-7-yl]methyl acetate

C15H21NO10 — CID 11079295

IUPAC[(4R,5S,6S,7R)-4,5,6-triacetyloxy-3-methoxy-4,5,6,7-tetrahydrooxazepin-7-yl]methyl acetate
SMILESCOC1=NO[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H21NO10/c1-7(17)22-6-11-12(23-8(2)18)13(24-9(3)19)14(25-10(4)20)15(21-5)16-26-11/h11-14H,6H2,1-5H3/t11-,12-,13+,14-/m1/s1
InChIKeyUFUQAADEORVOGW-YIYPIFLZSA-N
MW375.33 g/mol
LogP-0.30
Rot. Bonds5

About [(4R,5S,6S,7R)-4,5,6-triacetyloxy-3-methoxy-4,5,6,7-tetrahydrooxazepin-7-yl]methyl acetate

[(4R,5S,6S,7R)-4,5,6-triacetyloxy-3-methoxy-4,5,6,7-tetrahydrooxazepin-7-yl]methyl acetate (PubChem CID 11079295) has the molecular formula C15H21NO10 and a molecular weight of 375.33 g/mol. Its IUPAC name is [(4R,5S,6S,7R)-4,5,6-triacetyloxy-3-methoxy-4,5,6,7-tetrahydrooxazepin-7-yl]methyl acetate.

Molecular Properties

Compound Name[(4R,5S,6S,7R)-4,5,6-triacetyloxy-3-methoxy-4,5,6,7-tetrahydrooxazepin-7-yl]methyl acetate
PubChem CID11079295
Molecular FormulaC15H21NO10
Molecular Weight375.33 g/mol
Exact Mass375.12
IUPAC Name[(4R,5S,6S,7R)-4,5,6-triacetyloxy-3-methoxy-4,5,6,7-tetrahydrooxazepin-7-yl]methyl acetate
SMILESCOC1=NO[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H21NO10/c1-7(17)22-6-11-12(23-8(2)18)13(24-9(3)19)14(25-10(4)20)15(21-5)16-26-11/h11-14H,6H2,1-5H3/t11-,12-,13+,14-/m1/s1
InChIKeyUFUQAADEORVOGW-YIYPIFLZSA-N
XLogP-0.30
TPSA136.02 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.33
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(4R,5S,6S,7R)-4,5,6-triacetyloxy-3-methoxy-4,5,6,7-tetrahydrooxazepin-7-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-methylideneoxan-2-yl]methyl acetate
CID 11290867
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(3R,4S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 90927785
[(3S,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 118895544
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-sulfanyloxolan-2-yl]methyl acetate
CID 91464161
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-amino-6-hydroxyoxan-2-yl]methyl acetate
CID 86736895
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054

Frequently Asked Questions

What is the IUPAC name of [(4R,5S,6S,7R)-4,5,6-triacetyloxy-3-methoxy-4,5,6,7-tetrahydrooxazepin-7-yl]methyl acetate?
The IUPAC name of [(4R,5S,6S,7R)-4,5,6-triacetyloxy-3-methoxy-4,5,6,7-tetrahydrooxazepin-7-yl]methyl acetate (CID 11079295) is [(4R,5S,6S,7R)-4,5,6-triacetyloxy-3-methoxy-4,5,6,7-tetrahydrooxazepin-7-yl]methyl acetate.
What is the SMILES notation for [(4R,5S,6S,7R)-4,5,6-triacetyloxy-3-methoxy-4,5,6,7-tetrahydrooxazepin-7-yl]methyl acetate?
The canonical SMILES for [(4R,5S,6S,7R)-4,5,6-triacetyloxy-3-methoxy-4,5,6,7-tetrahydrooxazepin-7-yl]methyl acetate is COC1=NO[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(4R,5S,6S,7R)-4,5,6-triacetyloxy-3-methoxy-4,5,6,7-tetrahydrooxazepin-7-yl]methyl acetate?
The InChIKey is UFUQAADEORVOGW-YIYPIFLZSA-N. The full InChI is InChI=1S/C15H21NO10/c1-7(17)22-6-11-12(23-8(2)18)13(24-9(3)19)14(25-10(4)20)15(21-5)16-26-11/h11-14H,6H2,1-5H3/t11-,12-,13+,14-/m1/s1.
What are the key properties of [(4R,5S,6S,7R)-4,5,6-triacetyloxy-3-methoxy-4,5,6,7-tetrahydrooxazepin-7-yl]methyl acetate?
[(4R,5S,6S,7R)-4,5,6-triacetyloxy-3-methoxy-4,5,6,7-tetrahydrooxazepin-7-yl]methyl acetate has a molecular weight of 375.33 g/mol, XLogP of -0.30, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,6S,7R)-4,5,6-triacetyloxy-3-methoxy-4,5,6,7-tetrahydrooxazepin-7-yl]methyl acetate is sourced from PubChem (CID 11079295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).