[(1R,2S,4R,5R)-2,5-diacetyloxy-4-(2,4-dinitrophenyl)sulfanylcyclohexyl] acetate

C18H20N2O10S — CID 102229242

IUPAC[(1R,2S,4R,5R)-2,5-diacetyloxy-4-(2,4-dinitrophenyl)sulfanylcyclohexyl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H](OC(C)=O)C[C@H]1OC(C)=O
InChIInChI=1S/C18H20N2O10S/c1-9(21)28-14-7-16(30-11(3)23)18(8-15(14)29-10(2)22)31-17-5-4-12(19(24)25)6-13(17)20(26)27/h4-6,14-16,18H,7-8H2,1-3H3/t14-,15+,16-,18-/m1/s1
InChIKeyYHMRMXPJYZQMTR-KYHPRHEASA-N
MW456.43 g/mol
LogP2.55
Rot. Bonds7

About [(1R,2S,4R,5R)-2,5-diacetyloxy-4-(2,4-dinitrophenyl)sulfanylcyclohexyl] acetate

[(1R,2S,4R,5R)-2,5-diacetyloxy-4-(2,4-dinitrophenyl)sulfanylcyclohexyl] acetate (PubChem CID 102229242) has the molecular formula C18H20N2O10S and a molecular weight of 456.43 g/mol. Its IUPAC name is [(1R,2S,4R,5R)-2,5-diacetyloxy-4-(2,4-dinitrophenyl)sulfanylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2S,4R,5R)-2,5-diacetyloxy-4-(2,4-dinitrophenyl)sulfanylcyclohexyl] acetate
PubChem CID102229242
Molecular FormulaC18H20N2O10S
Molecular Weight456.43 g/mol
Exact Mass456.08
IUPAC Name[(1R,2S,4R,5R)-2,5-diacetyloxy-4-(2,4-dinitrophenyl)sulfanylcyclohexyl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H](OC(C)=O)C[C@H]1OC(C)=O
InChIInChI=1S/C18H20N2O10S/c1-9(21)28-14-7-16(30-11(3)23)18(8-15(14)29-10(2)22)31-17-5-4-12(19(24)25)6-13(17)20(26)27/h4-6,14-16,18H,7-8H2,1-3H3/t14-,15+,16-,18-/m1/s1
InChIKeyYHMRMXPJYZQMTR-KYHPRHEASA-N
XLogP2.55
TPSA165.18 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.43
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(1R,4R,5R)-2-acetyloxy-4-chloro-5-(2,4-dinitrophenyl)sulfonylcyclohexyl] acetate
CID 102229243
1-[(1S,2R)-2-chlorocyclohexyl]sulfanyl-2,4-dinitrobenzene
CID 6956233
[(3R,4S,5S,6R)-4-acetyloxy-6-(2,4-dinitrophenoxy)-5-fluorooxan-3-yl] acetate
CID 172882906
1-(dicyclopropylmethoxysulfanyl)-2,4-dinitrobenzene
CID 11220610
[3-(2,4-dinitrophenyl)sulfanyl-2-methylprop-2-enyl] acetate
CID 73176764
1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene
CID 3090660
2-chloro-3-(2,4-dinitrophenyl)sulfanylbicyclo[2.2.1]heptane
CID 91694395
[5-acetyloxy-2-(5-nitroindol-1-yl)oxan-4-yl] acetate
CID 20980734
(2-iodo-5-nitrophenyl) acetate
CID 11347338
(1R,3S,4S,5S)-3-chloro-4-(2,4-dinitrophenyl)sulfanylbicyclo[3.2.1]octan-6-one
CID 23240379
1-[(2R)-butan-2-yl]oxysulfanyl-2,4-dinitrobenzene
CID 10333418
[(3S,3aR,6S,6aR)-3-(4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate
CID 126646670

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5R)-2,5-diacetyloxy-4-(2,4-dinitrophenyl)sulfanylcyclohexyl] acetate?
The IUPAC name of [(1R,2S,4R,5R)-2,5-diacetyloxy-4-(2,4-dinitrophenyl)sulfanylcyclohexyl] acetate (CID 102229242) is [(1R,2S,4R,5R)-2,5-diacetyloxy-4-(2,4-dinitrophenyl)sulfanylcyclohexyl] acetate.
What is the SMILES notation for [(1R,2S,4R,5R)-2,5-diacetyloxy-4-(2,4-dinitrophenyl)sulfanylcyclohexyl] acetate?
The canonical SMILES for [(1R,2S,4R,5R)-2,5-diacetyloxy-4-(2,4-dinitrophenyl)sulfanylcyclohexyl] acetate is CC(=O)O[C@H]1C[C@@H](Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H](OC(C)=O)C[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2S,4R,5R)-2,5-diacetyloxy-4-(2,4-dinitrophenyl)sulfanylcyclohexyl] acetate?
The InChIKey is YHMRMXPJYZQMTR-KYHPRHEASA-N. The full InChI is InChI=1S/C18H20N2O10S/c1-9(21)28-14-7-16(30-11(3)23)18(8-15(14)29-10(2)22)31-17-5-4-12(19(24)25)6-13(17)20(26)27/h4-6,14-16,18H,7-8H2,1-3H3/t14-,15+,16-,18-/m1/s1.
What are the key properties of [(1R,2S,4R,5R)-2,5-diacetyloxy-4-(2,4-dinitrophenyl)sulfanylcyclohexyl] acetate?
[(1R,2S,4R,5R)-2,5-diacetyloxy-4-(2,4-dinitrophenyl)sulfanylcyclohexyl] acetate has a molecular weight of 456.43 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,5R)-2,5-diacetyloxy-4-(2,4-dinitrophenyl)sulfanylcyclohexyl] acetate is sourced from PubChem (CID 102229242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).