[(3R,5S,6S)-4,5-diacetyloxy-6-[2-(sulfanylidenemethylidene)hydrazinyl]oxan-3-yl] acetate

C12H16N2O7S — CID 135050904

IUPAC[(3R,5S,6S)-4,5-diacetyloxy-6-[2-(sulfanylidenemethylidene)hydrazinyl]oxan-3-yl] acetate
SMILESCC(=O)OC1[C@H](OC(C)=O)CO[C@H](NN=C=S)[C@H]1OC(C)=O
InChIInChI=1S/C12H16N2O7S/c1-6(15)19-9-4-18-12(14-13-5-22)11(21-8(3)17)10(9)20-7(2)16/h9-12,14H,4H2,1-3H3/t9-,10?,11+,12+/m1/s1
InChIKeyHOSSXWZDFXWQLH-VIVKNYSDSA-N
MW332.33 g/mol
LogP-0.25
Rot. Bonds5

About [(3R,5S,6S)-4,5-diacetyloxy-6-[2-(sulfanylidenemethylidene)hydrazinyl]oxan-3-yl] acetate

[(3R,5S,6S)-4,5-diacetyloxy-6-[2-(sulfanylidenemethylidene)hydrazinyl]oxan-3-yl] acetate (PubChem CID 135050904) has the molecular formula C12H16N2O7S and a molecular weight of 332.33 g/mol. Its IUPAC name is [(3R,5S,6S)-4,5-diacetyloxy-6-[2-(sulfanylidenemethylidene)hydrazinyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S,6S)-4,5-diacetyloxy-6-[2-(sulfanylidenemethylidene)hydrazinyl]oxan-3-yl] acetate
PubChem CID135050904
Molecular FormulaC12H16N2O7S
Molecular Weight332.33 g/mol
Exact Mass332.07
IUPAC Name[(3R,5S,6S)-4,5-diacetyloxy-6-[2-(sulfanylidenemethylidene)hydrazinyl]oxan-3-yl] acetate
SMILESCC(=O)OC1[C@H](OC(C)=O)CO[C@H](NN=C=S)[C@H]1OC(C)=O
InChIInChI=1S/C12H16N2O7S/c1-6(15)19-9-4-18-12(14-13-5-22)11(21-8(3)17)10(9)20-7(2)16/h9-12,14H,4H2,1-3H3/t9-,10?,11+,12+/m1/s1
InChIKeyHOSSXWZDFXWQLH-VIVKNYSDSA-N
XLogP-0.25
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(sulfamoylamino)oxan-3-yl] acetate
CID 102160842
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-methylanilino)oxan-3-yl] acetate
CID 23253956
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(3R,4S,5R)-4,5-bis[(2-deuterioacetyl)oxy]-6-isothiocyanatooxan-3-yl] 2-deuterioacetate
CID 141226202
[(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
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate
CID 10951584
acetyl 4-[[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]amino]benzoate
CID 23253965
[(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate
CID 134859457
[(3R,4R,5S,6S)-4,5-diacetyloxy-6-(butoxycarbothioylamino)oxan-3-yl] acetate
CID 7614542

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6S)-4,5-diacetyloxy-6-[2-(sulfanylidenemethylidene)hydrazinyl]oxan-3-yl] acetate?
The IUPAC name of [(3R,5S,6S)-4,5-diacetyloxy-6-[2-(sulfanylidenemethylidene)hydrazinyl]oxan-3-yl] acetate (CID 135050904) is [(3R,5S,6S)-4,5-diacetyloxy-6-[2-(sulfanylidenemethylidene)hydrazinyl]oxan-3-yl] acetate.
What is the SMILES notation for [(3R,5S,6S)-4,5-diacetyloxy-6-[2-(sulfanylidenemethylidene)hydrazinyl]oxan-3-yl] acetate?
The canonical SMILES for [(3R,5S,6S)-4,5-diacetyloxy-6-[2-(sulfanylidenemethylidene)hydrazinyl]oxan-3-yl] acetate is CC(=O)OC1[C@H](OC(C)=O)CO[C@H](NN=C=S)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,5S,6S)-4,5-diacetyloxy-6-[2-(sulfanylidenemethylidene)hydrazinyl]oxan-3-yl] acetate?
The InChIKey is HOSSXWZDFXWQLH-VIVKNYSDSA-N. The full InChI is InChI=1S/C12H16N2O7S/c1-6(15)19-9-4-18-12(14-13-5-22)11(21-8(3)17)10(9)20-7(2)16/h9-12,14H,4H2,1-3H3/t9-,10?,11+,12+/m1/s1.
What are the key properties of [(3R,5S,6S)-4,5-diacetyloxy-6-[2-(sulfanylidenemethylidene)hydrazinyl]oxan-3-yl] acetate?
[(3R,5S,6S)-4,5-diacetyloxy-6-[2-(sulfanylidenemethylidene)hydrazinyl]oxan-3-yl] acetate has a molecular weight of 332.33 g/mol, XLogP of -0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6S)-4,5-diacetyloxy-6-[2-(sulfanylidenemethylidene)hydrazinyl]oxan-3-yl] acetate is sourced from PubChem (CID 135050904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).