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

C21H24ClNO12 — CID 10075279

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(chloromethyl)-6-nitrophenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Oc2c(CCl)cccc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H24ClNO12/c1-10(24)30-9-16-18(31-11(2)25)19(32-12(3)26)20(33-13(4)27)21(34-16)35-17-14(8-22)6-5-7-15(17)23(28)29/h5-7,16,18-21H,8-9H2,1-4H3/t16-,18-,19+,20-,21-/m1/s1
InChIKeyGHUBDGXBVZTLMS-QNDFHXLGSA-N
MW517.87 g/mol
LogP1.80
Rot. Bonds9

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

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(chloromethyl)-6-nitrophenoxy]oxan-2-yl]methyl acetate (PubChem CID 10075279) has the molecular formula C21H24ClNO12 and a molecular weight of 517.87 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(chloromethyl)-6-nitrophenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(chloromethyl)-6-nitrophenoxy]oxan-2-yl]methyl acetate
PubChem CID10075279
Molecular FormulaC21H24ClNO12
Molecular Weight517.87 g/mol
Exact Mass517.10
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(chloromethyl)-6-nitrophenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Oc2c(CCl)cccc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H24ClNO12/c1-10(24)30-9-16-18(31-11(2)25)19(32-12(3)26)20(33-13(4)27)21(34-16)35-17-14(8-22)6-5-7-15(17)23(28)29/h5-7,16,18-21H,8-9H2,1-4H3/t16-,18-,19+,20-,21-/m1/s1
InChIKeyGHUBDGXBVZTLMS-QNDFHXLGSA-N
XLogP1.80
TPSA166.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.87
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 13298512
3-nitro-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 71262566
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-nitrobenzoyl)phenoxy]oxan-2-yl]methyl acetate
CID 10099597
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 71182446
[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
[(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
[(3R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)-3-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 131700695
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-1-yloxyoxan-2-yl]methyl acetate
CID 40815640
[(2R,3S,4S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)carbonyloxyoxan-2-yl]methyl acetate
CID 166546045
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate
CID 42044612

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(chloromethyl)-6-nitrophenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(chloromethyl)-6-nitrophenoxy]oxan-2-yl]methyl acetate (CID 10075279) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(chloromethyl)-6-nitrophenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(chloromethyl)-6-nitrophenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(chloromethyl)-6-nitrophenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Oc2c(CCl)cccc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(chloromethyl)-6-nitrophenoxy]oxan-2-yl]methyl acetate?
The InChIKey is GHUBDGXBVZTLMS-QNDFHXLGSA-N. The full InChI is InChI=1S/C21H24ClNO12/c1-10(24)30-9-16-18(31-11(2)25)19(32-12(3)26)20(33-13(4)27)21(34-16)35-17-14(8-22)6-5-7-15(17)23(28)29/h5-7,16,18-21H,8-9H2,1-4H3/t16-,18-,19+,20-,21-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(chloromethyl)-6-nitrophenoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(chloromethyl)-6-nitrophenoxy]oxan-2-yl]methyl acetate has a molecular weight of 517.87 g/mol, XLogP of 1.80, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(chloromethyl)-6-nitrophenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 10075279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).