[(2R,3R,5R,6R)-3-acetyloxy-6-chloro-5-nitrosooxan-2-yl]methyl acetate

C10H14ClNO6 — CID 88815539

IUPAC[(2R,3R,5R,6R)-3-acetyloxy-6-chloro-5-nitrosooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Cl)[C@H](N=O)C[C@H]1OC(C)=O
InChIInChI=1S/C10H14ClNO6/c1-5(13)16-4-9-8(17-6(2)14)3-7(12-15)10(11)18-9/h7-10H,3-4H2,1-2H3/t7-,8-,9-,10+/m1/s1
InChIKeyUQLYHFSMYCVJTH-KYXWUPHJSA-N
MW279.68 g/mol
LogP0.97
Rot. Bonds4

About [(2R,3R,5R,6R)-3-acetyloxy-6-chloro-5-nitrosooxan-2-yl]methyl acetate

[(2R,3R,5R,6R)-3-acetyloxy-6-chloro-5-nitrosooxan-2-yl]methyl acetate (PubChem CID 88815539) has the molecular formula C10H14ClNO6 and a molecular weight of 279.68 g/mol. Its IUPAC name is [(2R,3R,5R,6R)-3-acetyloxy-6-chloro-5-nitrosooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,5R,6R)-3-acetyloxy-6-chloro-5-nitrosooxan-2-yl]methyl acetate
PubChem CID88815539
Molecular FormulaC10H14ClNO6
Molecular Weight279.68 g/mol
Exact Mass279.05
IUPAC Name[(2R,3R,5R,6R)-3-acetyloxy-6-chloro-5-nitrosooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Cl)[C@H](N=O)C[C@H]1OC(C)=O
InChIInChI=1S/C10H14ClNO6/c1-5(13)16-4-9-8(17-6(2)14)3-7(12-15)10(11)18-9/h7-10H,3-4H2,1-2H3/t7-,8-,9-,10+/m1/s1
InChIKeyUQLYHFSMYCVJTH-KYXWUPHJSA-N
XLogP0.97
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.68
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3,5-diacetyloxyoxolan-2-yl]methyl acetate
CID 121297431
[(2R,3R,5R)-3-acetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 14214681
[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 26470348
[(2R,3R,4S,5R)-3-acetyloxy-4,5-dichlorooxolan-2-yl]methyl acetate
CID 54124418
[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dichlorooxan-2-yl]methyl acetate
CID 102136048
[(2R,3R,5S)-3-acetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate
CID 134830825
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 134202816
[4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 550322
[(2S,3R,4S,6S)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 124546051
[(2R,3R,4R,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 14078932
[(3S,4S,6R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903122

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R,6R)-3-acetyloxy-6-chloro-5-nitrosooxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,5R,6R)-3-acetyloxy-6-chloro-5-nitrosooxan-2-yl]methyl acetate (CID 88815539) is [(2R,3R,5R,6R)-3-acetyloxy-6-chloro-5-nitrosooxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,5R,6R)-3-acetyloxy-6-chloro-5-nitrosooxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,5R,6R)-3-acetyloxy-6-chloro-5-nitrosooxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Cl)[C@H](N=O)C[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,5R,6R)-3-acetyloxy-6-chloro-5-nitrosooxan-2-yl]methyl acetate?
The InChIKey is UQLYHFSMYCVJTH-KYXWUPHJSA-N. The full InChI is InChI=1S/C10H14ClNO6/c1-5(13)16-4-9-8(17-6(2)14)3-7(12-15)10(11)18-9/h7-10H,3-4H2,1-2H3/t7-,8-,9-,10+/m1/s1.
What are the key properties of [(2R,3R,5R,6R)-3-acetyloxy-6-chloro-5-nitrosooxan-2-yl]methyl acetate?
[(2R,3R,5R,6R)-3-acetyloxy-6-chloro-5-nitrosooxan-2-yl]methyl acetate has a molecular weight of 279.68 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R,6R)-3-acetyloxy-6-chloro-5-nitrosooxan-2-yl]methyl acetate is sourced from PubChem (CID 88815539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).