[(3S,5S,6S)-4-acetyloxy-3-(2-chloro-4-nitrophenoxy)-2,7-dioxabicyclo[4.2.0]octan-5-yl] acetate

C16H16ClNO9 — CID 71182431

IUPAC[(3S,5S,6S)-4-acetyloxy-3-(2-chloro-4-nitrophenoxy)-2,7-dioxabicyclo[4.2.0]octan-5-yl] acetate
SMILESCC(=O)OC1[C@H](Oc2ccc([N+](=O)[O-])cc2Cl)OC2CO[C@@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C16H16ClNO9/c1-7(19)24-14-13-12(6-23-13)27-16(15(14)25-8(2)20)26-11-4-3-9(18(21)22)5-10(11)17/h3-5,12-16H,6H2,1-2H3/t12?,13-,14-,15?,16+/m0/s1
InChIKeyZUHYDHLWLUEECE-BEBHXBEKSA-N
MW401.76 g/mol
LogP1.61
Rot. Bonds5

About [(3S,5S,6S)-4-acetyloxy-3-(2-chloro-4-nitrophenoxy)-2,7-dioxabicyclo[4.2.0]octan-5-yl] acetate

[(3S,5S,6S)-4-acetyloxy-3-(2-chloro-4-nitrophenoxy)-2,7-dioxabicyclo[4.2.0]octan-5-yl] acetate (PubChem CID 71182431) has the molecular formula C16H16ClNO9 and a molecular weight of 401.76 g/mol. Its IUPAC name is [(3S,5S,6S)-4-acetyloxy-3-(2-chloro-4-nitrophenoxy)-2,7-dioxabicyclo[4.2.0]octan-5-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,6S)-4-acetyloxy-3-(2-chloro-4-nitrophenoxy)-2,7-dioxabicyclo[4.2.0]octan-5-yl] acetate
PubChem CID71182431
Molecular FormulaC16H16ClNO9
Molecular Weight401.76 g/mol
Exact Mass401.05
IUPAC Name[(3S,5S,6S)-4-acetyloxy-3-(2-chloro-4-nitrophenoxy)-2,7-dioxabicyclo[4.2.0]octan-5-yl] acetate
SMILESCC(=O)OC1[C@H](Oc2ccc([N+](=O)[O-])cc2Cl)OC2CO[C@@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C16H16ClNO9/c1-7(19)24-14-13-12(6-23-13)27-16(15(14)25-8(2)20)26-11-4-3-9(18(21)22)5-10(11)17/h3-5,12-16H,6H2,1-2H3/t12?,13-,14-,15?,16+/m0/s1
InChIKeyZUHYDHLWLUEECE-BEBHXBEKSA-N
XLogP1.61
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.76
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 71182446
[(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 102574234
[(3R,5R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(5-nitroindol-1-yl)phenoxy]oxan-2-yl]methyl acetate
CID 118184496
(2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxane-2-carboxylic acid
CID 90763826
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-fluoro-4-nitrophenoxy)oxane-2-carboxylate
CID 11102791
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(2,4-dinitrophenoxy)oxan-2-yl]methyl acetate
CID 100923945
(2-chloro-4-nitrophenyl) acetate
CID 14345185
2-[(3S,3aR,6S,6aR)-6-(2-chloro-4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid
CID 126646568
methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(methylamino)-4-nitrophenoxy]oxane-2-carboxylate
CID 11225461
[(3R,4S,5S,6R)-4-acetyloxy-6-(2,4-dinitrophenoxy)-5-fluorooxan-3-yl] acetate
CID 172882906
4-nitro-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoic acid
CID 164586451
(2S,3S,4R,5R,6S)-2-(2-chloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56845468

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6S)-4-acetyloxy-3-(2-chloro-4-nitrophenoxy)-2,7-dioxabicyclo[4.2.0]octan-5-yl] acetate?
The IUPAC name of [(3S,5S,6S)-4-acetyloxy-3-(2-chloro-4-nitrophenoxy)-2,7-dioxabicyclo[4.2.0]octan-5-yl] acetate (CID 71182431) is [(3S,5S,6S)-4-acetyloxy-3-(2-chloro-4-nitrophenoxy)-2,7-dioxabicyclo[4.2.0]octan-5-yl] acetate.
What is the SMILES notation for [(3S,5S,6S)-4-acetyloxy-3-(2-chloro-4-nitrophenoxy)-2,7-dioxabicyclo[4.2.0]octan-5-yl] acetate?
The canonical SMILES for [(3S,5S,6S)-4-acetyloxy-3-(2-chloro-4-nitrophenoxy)-2,7-dioxabicyclo[4.2.0]octan-5-yl] acetate is CC(=O)OC1[C@H](Oc2ccc([N+](=O)[O-])cc2Cl)OC2CO[C@@H]2[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,5S,6S)-4-acetyloxy-3-(2-chloro-4-nitrophenoxy)-2,7-dioxabicyclo[4.2.0]octan-5-yl] acetate?
The InChIKey is ZUHYDHLWLUEECE-BEBHXBEKSA-N. The full InChI is InChI=1S/C16H16ClNO9/c1-7(19)24-14-13-12(6-23-13)27-16(15(14)25-8(2)20)26-11-4-3-9(18(21)22)5-10(11)17/h3-5,12-16H,6H2,1-2H3/t12?,13-,14-,15?,16+/m0/s1.
What are the key properties of [(3S,5S,6S)-4-acetyloxy-3-(2-chloro-4-nitrophenoxy)-2,7-dioxabicyclo[4.2.0]octan-5-yl] acetate?
[(3S,5S,6S)-4-acetyloxy-3-(2-chloro-4-nitrophenoxy)-2,7-dioxabicyclo[4.2.0]octan-5-yl] acetate has a molecular weight of 401.76 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,6S)-4-acetyloxy-3-(2-chloro-4-nitrophenoxy)-2,7-dioxabicyclo[4.2.0]octan-5-yl] acetate is sourced from PubChem (CID 71182431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).