[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate

C20H22ClNO12 — CID 71182446

IUPAC[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Oc2ccc([N+](=O)[O-])cc2Cl)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H22ClNO12/c1-9(23)29-8-16-17(30-10(2)24)18(31-11(3)25)19(32-12(4)26)20(34-16)33-15-6-5-13(22(27)28)7-14(15)21/h5-7,16-20H,8H2,1-4H3/t16?,17-,18?,19+,20-/m1/s1
InChIKeyQRNIUQCWYQOPLO-ZSDFWYKJSA-N
MW503.84 g/mol
LogP1.71
Rot. Bonds8

About [(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate

[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate (PubChem CID 71182446) has the molecular formula C20H22ClNO12 and a molecular weight of 503.84 g/mol. Its IUPAC name is [(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate
PubChem CID71182446
Molecular FormulaC20H22ClNO12
Molecular Weight503.84 g/mol
Exact Mass503.08
IUPAC Name[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Oc2ccc([N+](=O)[O-])cc2Cl)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H22ClNO12/c1-9(23)29-8-16-17(30-10(2)24)18(31-11(3)25)19(32-12(4)26)20(34-16)33-15-6-5-13(22(27)28)7-14(15)21/h5-7,16-20H,8H2,1-4H3/t16?,17-,18?,19+,20-/m1/s1
InChIKeyQRNIUQCWYQOPLO-ZSDFWYKJSA-N
XLogP1.71
TPSA166.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.84
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(2,4-dinitrophenoxy)oxan-2-yl]methyl acetate
CID 100923945
[(3R,5R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(5-nitroindol-1-yl)phenoxy]oxan-2-yl]methyl acetate
CID 118184496
[3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate
CID 130452325
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-amino-2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 14559857
[3,4,5-triacetyloxy-6-(4-bromo-2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 75306551
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 13298512
[(3R,4S,6S)-3,4,5-triacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 71182412
3-nitro-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 71262566
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(2-bromoethyl)-2-chlorophenoxy]oxan-2-yl]methyl acetate
CID 56614374
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10628919
[4,5-diacetyloxy-6-[4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl]oxy-3-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 14299941
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 101336201

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate (CID 71182446) is [(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](Oc2ccc([N+](=O)[O-])cc2Cl)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate?
The InChIKey is QRNIUQCWYQOPLO-ZSDFWYKJSA-N. The full InChI is InChI=1S/C20H22ClNO12/c1-9(23)29-8-16-17(30-10(2)24)18(31-11(3)25)19(32-12(4)26)20(34-16)33-15-6-5-13(22(27)28)7-14(15)21/h5-7,16-20H,8H2,1-4H3/t16?,17-,18?,19+,20-/m1/s1.
What are the key properties of [(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate?
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate has a molecular weight of 503.84 g/mol, XLogP of 1.71, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 71182446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).