(4,5-diacetyloxy-1-amino-6-hydroxyhexan-3-yl) acetate

C12H21NO7 — CID 123368932

IUPAC(4,5-diacetyloxy-1-amino-6-hydroxyhexan-3-yl) acetate
SMILESCC(=O)OC(CO)C(OC(C)=O)C(CCN)OC(C)=O
InChIInChI=1S/C12H21NO7/c1-7(15)18-10(4-5-13)12(20-9(3)17)11(6-14)19-8(2)16/h10-12,14H,4-6,13H2,1-3H3
InChIKeyOBROUTDIPHZDKF-UHFFFAOYSA-N
MW291.30 g/mol
LogP-0.88
Rot. Bonds8

About (4,5-diacetyloxy-1-amino-6-hydroxyhexan-3-yl) acetate

(4,5-diacetyloxy-1-amino-6-hydroxyhexan-3-yl) acetate (PubChem CID 123368932) has the molecular formula C12H21NO7 and a molecular weight of 291.30 g/mol. Its IUPAC name is (4,5-diacetyloxy-1-amino-6-hydroxyhexan-3-yl) acetate.

Molecular Properties

Compound Name(4,5-diacetyloxy-1-amino-6-hydroxyhexan-3-yl) acetate
PubChem CID123368932
Molecular FormulaC12H21NO7
Molecular Weight291.30 g/mol
Exact Mass291.13
IUPAC Name(4,5-diacetyloxy-1-amino-6-hydroxyhexan-3-yl) acetate
SMILESCC(=O)OC(CO)C(OC(C)=O)C(CCN)OC(C)=O
InChIInChI=1S/C12H21NO7/c1-7(15)18-10(4-5-13)12(20-9(3)17)11(6-14)19-8(2)16/h10-12,14H,4-6,13H2,1-3H3
InChIKeyOBROUTDIPHZDKF-UHFFFAOYSA-N
XLogP-0.88
TPSA125.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808
(3,4,5-triacetyloxy-6-hydroxyhexan-2-yl) acetate
CID 89196523
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2R,3S,4R,5S)-3-acetyloxy-1,4,5,6-tetrahydroxyhexan-2-yl] acetate
CID 102116238
[(3R,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-2-oxohexyl] acetate
CID 87557307
(1,6-dihydroxy-4,5-dimethoxyhexan-3-yl) acetate
CID 168951553
(1-hydroxy-3-methylbutan-2-yl) acetate
CID 154094569
[(3R,4S,5S)-3,4,5-triacetyloxy-6-acetylsulfanylhexyl] acetate
CID 10763085
[(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate
CID 87557308
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
(3,4,5-triacetyloxy-6-bromo-6-hydroxyhexyl) acetate
CID 89322566
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-1-oxohexan-2-yl] 2-bromoacetate
CID 22852311

Frequently Asked Questions

What is the IUPAC name of (4,5-diacetyloxy-1-amino-6-hydroxyhexan-3-yl) acetate?
The IUPAC name of (4,5-diacetyloxy-1-amino-6-hydroxyhexan-3-yl) acetate (CID 123368932) is (4,5-diacetyloxy-1-amino-6-hydroxyhexan-3-yl) acetate.
What is the SMILES notation for (4,5-diacetyloxy-1-amino-6-hydroxyhexan-3-yl) acetate?
The canonical SMILES for (4,5-diacetyloxy-1-amino-6-hydroxyhexan-3-yl) acetate is CC(=O)OC(CO)C(OC(C)=O)C(CCN)OC(C)=O.
What is the InChIKey of (4,5-diacetyloxy-1-amino-6-hydroxyhexan-3-yl) acetate?
The InChIKey is OBROUTDIPHZDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO7/c1-7(15)18-10(4-5-13)12(20-9(3)17)11(6-14)19-8(2)16/h10-12,14H,4-6,13H2,1-3H3.
What are the key properties of (4,5-diacetyloxy-1-amino-6-hydroxyhexan-3-yl) acetate?
(4,5-diacetyloxy-1-amino-6-hydroxyhexan-3-yl) acetate has a molecular weight of 291.30 g/mol, XLogP of -0.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-diacetyloxy-1-amino-6-hydroxyhexan-3-yl) acetate is sourced from PubChem (CID 123368932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).