(4-acetyloxy-3-methyl-5-nitrosooxolan-2-yl)methyl acetate

C10H15NO6 — CID 90997769

IUPAC(4-acetyloxy-3-methyl-5-nitrosooxolan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(N=O)C(OC(C)=O)C1C
InChIInChI=1S/C10H15NO6/c1-5-8(4-15-6(2)12)17-10(11-14)9(5)16-7(3)13/h5,8-10H,4H2,1-3H3
InChIKeyPCNAVLRIPZJGMU-UHFFFAOYSA-N
MW245.23 g/mol
LogP0.61
Rot. Bonds4

About (4-acetyloxy-3-methyl-5-nitrosooxolan-2-yl)methyl acetate

(4-acetyloxy-3-methyl-5-nitrosooxolan-2-yl)methyl acetate (PubChem CID 90997769) has the molecular formula C10H15NO6 and a molecular weight of 245.23 g/mol. Its IUPAC name is (4-acetyloxy-3-methyl-5-nitrosooxolan-2-yl)methyl acetate.

Molecular Properties

Compound Name(4-acetyloxy-3-methyl-5-nitrosooxolan-2-yl)methyl acetate
PubChem CID90997769
Molecular FormulaC10H15NO6
Molecular Weight245.23 g/mol
Exact Mass245.09
IUPAC Name(4-acetyloxy-3-methyl-5-nitrosooxolan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(N=O)C(OC(C)=O)C1C
InChIInChI=1S/C10H15NO6/c1-5-8(4-15-6(2)12)17-10(11-14)9(5)16-7(3)13/h5,8-10H,4H2,1-3H3
InChIKeyPCNAVLRIPZJGMU-UHFFFAOYSA-N
XLogP0.61
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3S,4R,5R)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate
CID 158494723
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
(3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate
CID 70208070
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(3R,6R)-4-acetyloxy-3-hydroxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 118473583
[(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate
CID 118352385
[4-acetyloxy-6-(2-aminoethoxy)-3,5-dimethyloxan-2-yl]methyl acetate
CID 134167079
[(5S)-3-acetyloxy-4,6-dihydroxy-5-methyloxan-2-yl]methyl acetate
CID 121245910
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-azidooxolan-2-yl]methyl acetate
CID 121222491
(4,6-diacetyloxy-3-methyloxan-2-yl)methyl acetate
CID 58326005

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-3-methyl-5-nitrosooxolan-2-yl)methyl acetate?
The IUPAC name of (4-acetyloxy-3-methyl-5-nitrosooxolan-2-yl)methyl acetate (CID 90997769) is (4-acetyloxy-3-methyl-5-nitrosooxolan-2-yl)methyl acetate.
What is the SMILES notation for (4-acetyloxy-3-methyl-5-nitrosooxolan-2-yl)methyl acetate?
The canonical SMILES for (4-acetyloxy-3-methyl-5-nitrosooxolan-2-yl)methyl acetate is CC(=O)OCC1OC(N=O)C(OC(C)=O)C1C.
What is the InChIKey of (4-acetyloxy-3-methyl-5-nitrosooxolan-2-yl)methyl acetate?
The InChIKey is PCNAVLRIPZJGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO6/c1-5-8(4-15-6(2)12)17-10(11-14)9(5)16-7(3)13/h5,8-10H,4H2,1-3H3.
What are the key properties of (4-acetyloxy-3-methyl-5-nitrosooxolan-2-yl)methyl acetate?
(4-acetyloxy-3-methyl-5-nitrosooxolan-2-yl)methyl acetate has a molecular weight of 245.23 g/mol, XLogP of 0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-3-methyl-5-nitrosooxolan-2-yl)methyl acetate is sourced from PubChem (CID 90997769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).