(NE)-N-(6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ylidene)hydroxylamine

C14H17NO5 — CID 6036183

IUPAC(NE)-N-(6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ylidene)hydroxylamine
SMILESCOC1C/C(=N\O)C2OC(c3ccccc3)OCC2O1
InChIInChI=1S/C14H17NO5/c1-17-12-7-10(15-16)13-11(19-12)8-18-14(20-13)9-5-3-2-4-6-9/h2-6,11-14,16H,7-8H2,1H3/b15-10+
InChIKeyZVPSUEFQWUNIMY-XNTDXEJSSA-N
MW279.29 g/mol
LogP1.69
Rot. Bonds2

About (NE)-N-(6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ylidene)hydroxylamine

(NE)-N-(6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ylidene)hydroxylamine (PubChem CID 6036183) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is (NE)-N-(6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ylidene)hydroxylamine.

Molecular Properties

Compound Name(NE)-N-(6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ylidene)hydroxylamine
PubChem CID6036183
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name(NE)-N-(6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ylidene)hydroxylamine
SMILESCOC1C/C(=N\O)C2OC(c3ccccc3)OCC2O1
InChIInChI=1S/C14H17NO5/c1-17-12-7-10(15-16)13-11(19-12)8-18-14(20-13)9-5-3-2-4-6-9/h2-6,11-14,16H,7-8H2,1H3/b15-10+
InChIKeyZVPSUEFQWUNIMY-XNTDXEJSSA-N
XLogP1.69
TPSA69.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (NE)-N-(6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ylidene)hydroxylamine?
The IUPAC name of (NE)-N-(6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ylidene)hydroxylamine (CID 6036183) is (NE)-N-(6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ylidene)hydroxylamine.
What is the SMILES notation for (NE)-N-(6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ylidene)hydroxylamine?
The canonical SMILES for (NE)-N-(6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ylidene)hydroxylamine is COC1C/C(=N\O)C2OC(c3ccccc3)OCC2O1.
What is the InChIKey of (NE)-N-(6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ylidene)hydroxylamine?
The InChIKey is ZVPSUEFQWUNIMY-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H17NO5/c1-17-12-7-10(15-16)13-11(19-12)8-18-14(20-13)9-5-3-2-4-6-9/h2-6,11-14,16H,7-8H2,1H3/b15-10+.
What are the key properties of (NE)-N-(6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ylidene)hydroxylamine?
(NE)-N-(6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ylidene)hydroxylamine has a molecular weight of 279.29 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-ylidene)hydroxylamine is sourced from PubChem (CID 6036183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).