[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[methoxy(nitroso)amino]oxan-3-yl] acetate

C12H18N2O9 — CID 121003728

IUPAC[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[methoxy(nitroso)amino]oxan-3-yl] acetate
SMILESCON(N=O)[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C12H18N2O9/c1-6(15)21-9-5-20-12(14(13-18)19-4)11(23-8(3)17)10(9)22-7(2)16/h9-12H,5H2,1-4H3/t9-,10+,11-,12-/m1/s1
InChIKeyNDHGKIQXKPMHTQ-WRWGMCAJSA-N
MW334.28 g/mol
LogP-0.32
Rot. Bonds6

About [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[methoxy(nitroso)amino]oxan-3-yl] acetate

[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[methoxy(nitroso)amino]oxan-3-yl] acetate (PubChem CID 121003728) has the molecular formula C12H18N2O9 and a molecular weight of 334.28 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[methoxy(nitroso)amino]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[methoxy(nitroso)amino]oxan-3-yl] acetate
PubChem CID121003728
Molecular FormulaC12H18N2O9
Molecular Weight334.28 g/mol
Exact Mass334.10
IUPAC Name[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[methoxy(nitroso)amino]oxan-3-yl] acetate
SMILESCON(N=O)[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C12H18N2O9/c1-6(15)21-9-5-20-12(14(13-18)19-4)11(23-8(3)17)10(9)22-7(2)16/h9-12H,5H2,1-4H3/t9-,10+,11-,12-/m1/s1
InChIKeyNDHGKIQXKPMHTQ-WRWGMCAJSA-N
XLogP-0.32
TPSA130.03 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 26280917
[(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate
CID 163908102
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 11346418
methyl (2R,3S,4S,5R)-3,4,5-triacetyloxyoxane-2-carboxylate
CID 100924415
[(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate
CID 134859457
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-azidooxan-3-yl] acetate
CID 11702173
[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate
CID 139488832
[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(methoxymethyl)oxan-3-yl] acetate
CID 6428058
[(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 153365112
[(3R,4S,5R,6S)-5-acetyloxy-4,6-dimethoxyoxan-3-yl] acetate
CID 22212825
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate
CID 10951584

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[methoxy(nitroso)amino]oxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[methoxy(nitroso)amino]oxan-3-yl] acetate (CID 121003728) is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[methoxy(nitroso)amino]oxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[methoxy(nitroso)amino]oxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[methoxy(nitroso)amino]oxan-3-yl] acetate is CON(N=O)[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[methoxy(nitroso)amino]oxan-3-yl] acetate?
The InChIKey is NDHGKIQXKPMHTQ-WRWGMCAJSA-N. The full InChI is InChI=1S/C12H18N2O9/c1-6(15)21-9-5-20-12(14(13-18)19-4)11(23-8(3)17)10(9)22-7(2)16/h9-12H,5H2,1-4H3/t9-,10+,11-,12-/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[methoxy(nitroso)amino]oxan-3-yl] acetate?
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[methoxy(nitroso)amino]oxan-3-yl] acetate has a molecular weight of 334.28 g/mol, XLogP of -0.32, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[methoxy(nitroso)amino]oxan-3-yl] acetate is sourced from PubChem (CID 121003728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).