[(3R,4S,6S)-6-(2-formyl-4-nitrophenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate

C18H23NO7 — CID 130439671

IUPAC[(3R,4S,6S)-6-(2-formyl-4-nitrophenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Oc2ccc([N+](=O)[O-])cc2C=O)C(C)[C@@H](C)[C@H]1C
InChIInChI=1S/C18H23NO7/c1-10-11(2)17(9-24-13(4)21)26-18(12(10)3)25-16-6-5-15(19(22)23)7-14(16)8-20/h5-8,10-12,17-18H,9H2,1-4H3/t10-,11+,12?,17?,18+/m0/s1
InChIKeyUFHHNRMJGIFVNW-XGXYGTRASA-N
MW365.38 g/mol
LogP2.98
Rot. Bonds6

About [(3R,4S,6S)-6-(2-formyl-4-nitrophenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate

[(3R,4S,6S)-6-(2-formyl-4-nitrophenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate (PubChem CID 130439671) has the molecular formula C18H23NO7 and a molecular weight of 365.38 g/mol. Its IUPAC name is [(3R,4S,6S)-6-(2-formyl-4-nitrophenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S,6S)-6-(2-formyl-4-nitrophenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate
PubChem CID130439671
Molecular FormulaC18H23NO7
Molecular Weight365.38 g/mol
Exact Mass365.15
IUPAC Name[(3R,4S,6S)-6-(2-formyl-4-nitrophenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Oc2ccc([N+](=O)[O-])cc2C=O)C(C)[C@@H](C)[C@H]1C
InChIInChI=1S/C18H23NO7/c1-10-11(2)17(9-24-13(4)21)26-18(12(10)3)25-16-6-5-15(19(22)23)7-14(16)8-20/h5-8,10-12,17-18H,9H2,1-4H3/t10-,11+,12?,17?,18+/m0/s1
InChIKeyUFHHNRMJGIFVNW-XGXYGTRASA-N
XLogP2.98
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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
[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-formyl-2-nitrophenoxy)-3-methyloxan-2-yl]methyl acetate
CID 134392338
[(2S,3S,4S,5R,6S)-6-(2,3-dihydroxyphenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate
CID 58275202
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 71182446
[3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate
CID 130452325
ethane;methyl 6-(2-formyl-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate
CID 142554118
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 13298512
prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-formyl-4-nitrophenoxy)oxane-2-carboxylate
CID 87644079
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3-nitrobenzoate
CID 122219988
[3,4-diacetyloxy-5-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 4138276
3-nitro-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 71262566

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-6-(2-formyl-4-nitrophenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4S,6S)-6-(2-formyl-4-nitrophenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate (CID 130439671) is [(3R,4S,6S)-6-(2-formyl-4-nitrophenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4S,6S)-6-(2-formyl-4-nitrophenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4S,6S)-6-(2-formyl-4-nitrophenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](Oc2ccc([N+](=O)[O-])cc2C=O)C(C)[C@@H](C)[C@H]1C.
What is the InChIKey of [(3R,4S,6S)-6-(2-formyl-4-nitrophenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate?
The InChIKey is UFHHNRMJGIFVNW-XGXYGTRASA-N. The full InChI is InChI=1S/C18H23NO7/c1-10-11(2)17(9-24-13(4)21)26-18(12(10)3)25-16-6-5-15(19(22)23)7-14(16)8-20/h5-8,10-12,17-18H,9H2,1-4H3/t10-,11+,12?,17?,18+/m0/s1.
What are the key properties of [(3R,4S,6S)-6-(2-formyl-4-nitrophenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate?
[(3R,4S,6S)-6-(2-formyl-4-nitrophenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate has a molecular weight of 365.38 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6S)-6-(2-formyl-4-nitrophenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 130439671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).