ethane;methyl 6-(2-formyl-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate

C16H21NO10 — CID 142554118

IUPACethane;methyl 6-(2-formyl-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCC.COC(=O)C1OC(Oc2ccc([N+](=O)[O-])cc2C=O)C(O)C(O)C1O
InChIInChI=1S/C14H15NO10.C2H6/c1-23-13(20)12-10(18)9(17)11(19)14(25-12)24-8-3-2-7(15(21)22)4-6(8)5-16;1-2/h2-5,9-12,14,17-19H,1H3;1-2H3
InChIKeyKLBWJHZAXNAMDC-UHFFFAOYSA-N
MW387.34 g/mol
LogP-0.21
Rot. Bonds5

About ethane;methyl 6-(2-formyl-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate

ethane;methyl 6-(2-formyl-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 142554118) has the molecular formula C16H21NO10 and a molecular weight of 387.34 g/mol. Its IUPAC name is ethane;methyl 6-(2-formyl-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Nameethane;methyl 6-(2-formyl-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID142554118
Molecular FormulaC16H21NO10
Molecular Weight387.34 g/mol
Exact Mass387.12
IUPAC Nameethane;methyl 6-(2-formyl-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCC.COC(=O)C1OC(Oc2ccc([N+](=O)[O-])cc2C=O)C(O)C(O)C1O
InChIInChI=1S/C14H15NO10.C2H6/c1-23-13(20)12-10(18)9(17)11(19)14(25-12)24-8-3-2-7(15(21)22)4-6(8)5-16;1-2/h2-5,9-12,14,17-19H,1H3;1-2H3
InChIKeyKLBWJHZAXNAMDC-UHFFFAOYSA-N
XLogP-0.21
TPSA165.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 6-(2-formyl-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of ethane;methyl 6-(2-formyl-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate (CID 142554118) is ethane;methyl 6-(2-formyl-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for ethane;methyl 6-(2-formyl-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for ethane;methyl 6-(2-formyl-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate is CC.COC(=O)C1OC(Oc2ccc([N+](=O)[O-])cc2C=O)C(O)C(O)C1O.
What is the InChIKey of ethane;methyl 6-(2-formyl-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is KLBWJHZAXNAMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO10.C2H6/c1-23-13(20)12-10(18)9(17)11(19)14(25-12)24-8-3-2-7(15(21)22)4-6(8)5-16;1-2/h2-5,9-12,14,17-19H,1H3;1-2H3.
What are the key properties of ethane;methyl 6-(2-formyl-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate?
ethane;methyl 6-(2-formyl-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 387.34 g/mol, XLogP of -0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 6-(2-formyl-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 142554118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).