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

C21H23F2NO12 — CID 130452325

IUPAC[3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2ccc([N+](=O)[O-])cc2C(F)F)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H23F2NO12/c1-9(25)31-8-16-17(32-10(2)26)18(33-11(3)27)19(34-12(4)28)21(36-16)35-15-6-5-13(24(29)30)7-14(15)20(22)23/h5-7,16-21H,8H2,1-4H3
InChIKeyUOFVEOUGVFKYLD-UHFFFAOYSA-N
MW519.41 g/mol
LogP1.99
Rot. Bonds9

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

[3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate (PubChem CID 130452325) has the molecular formula C21H23F2NO12 and a molecular weight of 519.41 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate
PubChem CID130452325
Molecular FormulaC21H23F2NO12
Molecular Weight519.41 g/mol
Exact Mass519.12
IUPAC Name[3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2ccc([N+](=O)[O-])cc2C(F)F)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H23F2NO12/c1-9(25)31-8-16-17(32-10(2)26)18(33-11(3)27)19(34-12(4)28)21(36-16)35-15-6-5-13(24(29)30)7-14(15)20(22)23/h5-7,16-21H,8H2,1-4H3
InChIKeyUOFVEOUGVFKYLD-UHFFFAOYSA-N
XLogP1.99
TPSA166.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.41
LogP ≤ 51.99
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

[(3R,4S,6S)-5-acetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 161366837
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(2,4-dinitrophenoxy)oxan-2-yl]methyl acetate
CID 100923945
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 71182446
[(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)-3,5-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
[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,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
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-nitrobenzoyl)phenoxy]oxan-2-yl]methyl acetate
CID 10099597
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-nitrobenzoate
CID 122219989
[(3R,5R,6R)-3,4,5-triacetyloxy-6-[2-chloro-4-(5-nitroindol-1-yl)phenoxy]oxan-2-yl]methyl acetate
CID 118184496

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate (CID 130452325) is [3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(Oc2ccc([N+](=O)[O-])cc2C(F)F)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate?
The InChIKey is UOFVEOUGVFKYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO12/c1-9(25)31-8-16-17(32-10(2)26)18(33-11(3)27)19(34-12(4)28)21(36-16)35-15-6-5-13(24(29)30)7-14(15)20(22)23/h5-7,16-21H,8H2,1-4H3.
What are the key properties of [3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate has a molecular weight of 519.41 g/mol, XLogP of 1.99, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 130452325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).