methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-5-methoxybenzoate

C16H17NO8 — CID 168539200

IUPACmethyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-5-methoxybenzoate
SMILESCOC(=O)c1cc(NC=C2C(=O)OC(C)(C)OC2=O)c(O)c(OC)c1
InChIInChI=1S/C16H17NO8/c1-16(2)24-14(20)9(15(21)25-16)7-17-10-5-8(13(19)23-4)6-11(22-3)12(10)18/h5-7,17-18H,1-4H3
InChIKeyMPCWIJXVBWVYAD-UHFFFAOYSA-N
MW351.31 g/mol
LogP1.32
Rot. Bonds4

About methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-5-methoxybenzoate

methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-5-methoxybenzoate (PubChem CID 168539200) has the molecular formula C16H17NO8 and a molecular weight of 351.31 g/mol. Its IUPAC name is methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-5-methoxybenzoate
PubChem CID168539200
Molecular FormulaC16H17NO8
Molecular Weight351.31 g/mol
Exact Mass351.10
IUPAC Namemethyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-5-methoxybenzoate
SMILESCOC(=O)c1cc(NC=C2C(=O)OC(C)(C)OC2=O)c(O)c(OC)c1
InChIInChI=1S/C16H17NO8/c1-16(2)24-14(20)9(15(21)25-16)7-17-10-5-8(13(19)23-4)6-11(22-3)12(10)18/h5-7,17-18H,1-4H3
InChIKeyMPCWIJXVBWVYAD-UHFFFAOYSA-N
XLogP1.32
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-5-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-5-methoxybenzoate?
The IUPAC name of methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-5-methoxybenzoate (CID 168539200) is methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-5-methoxybenzoate.
What is the SMILES notation for methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-5-methoxybenzoate?
The canonical SMILES for methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-5-methoxybenzoate is COC(=O)c1cc(NC=C2C(=O)OC(C)(C)OC2=O)c(O)c(OC)c1.
What is the InChIKey of methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-5-methoxybenzoate?
The InChIKey is MPCWIJXVBWVYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO8/c1-16(2)24-14(20)9(15(21)25-16)7-17-10-5-8(13(19)23-4)6-11(22-3)12(10)18/h5-7,17-18H,1-4H3.
What are the key properties of methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-5-methoxybenzoate?
methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-5-methoxybenzoate has a molecular weight of 351.31 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-5-methoxybenzoate is sourced from PubChem (CID 168539200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).