methyl (2E)-2-[(4aS,8aR)-5-benzyl-2,2-dimethyl-4a,7,8,8a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyridin-6-ylidene]acetate

C19H25NO4 — CID 10735265

IUPACmethyl (2E)-2-[(4aS,8aR)-5-benzyl-2,2-dimethyl-4a,7,8,8a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyridin-6-ylidene]acetate
SMILESCOC(=O)/C=C1\CC[C@H]2OC(C)(C)OC[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C19H25NO4/c1-19(2)23-13-16-17(24-19)10-9-15(11-18(21)22-3)20(16)12-14-7-5-4-6-8-14/h4-8,11,16-17H,9-10,12-13H2,1-3H3/b15-11+/t16-,17+/m0/s1
InChIKeyVWKFFZYQXQZUKV-OSGGRZCESA-N
MW331.41 g/mol
LogP2.86
Rot. Bonds3

About methyl (2E)-2-[(4aS,8aR)-5-benzyl-2,2-dimethyl-4a,7,8,8a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyridin-6-ylidene]acetate

methyl (2E)-2-[(4aS,8aR)-5-benzyl-2,2-dimethyl-4a,7,8,8a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyridin-6-ylidene]acetate (PubChem CID 10735265) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is methyl (2E)-2-[(4aS,8aR)-5-benzyl-2,2-dimethyl-4a,7,8,8a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyridin-6-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(4aS,8aR)-5-benzyl-2,2-dimethyl-4a,7,8,8a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyridin-6-ylidene]acetate
PubChem CID10735265
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Namemethyl (2E)-2-[(4aS,8aR)-5-benzyl-2,2-dimethyl-4a,7,8,8a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyridin-6-ylidene]acetate
SMILESCOC(=O)/C=C1\CC[C@H]2OC(C)(C)OC[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C19H25NO4/c1-19(2)23-13-16-17(24-19)10-9-15(11-18(21)22-3)20(16)12-14-7-5-4-6-8-14/h4-8,11,16-17H,9-10,12-13H2,1-3H3/b15-11+/t16-,17+/m0/s1
InChIKeyVWKFFZYQXQZUKV-OSGGRZCESA-N
XLogP2.86
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2E)-2-[(4aS,8aR)-5-benzyl-2,2-dimethyl-4a,7,8,8a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyridin-6-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(4aS,8aR)-5-benzyl-2,2-dimethyl-4a,7,8,8a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyridin-6-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(4aS,8aR)-5-benzyl-2,2-dimethyl-4a,7,8,8a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyridin-6-ylidene]acetate (CID 10735265) is methyl (2E)-2-[(4aS,8aR)-5-benzyl-2,2-dimethyl-4a,7,8,8a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyridin-6-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(4aS,8aR)-5-benzyl-2,2-dimethyl-4a,7,8,8a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyridin-6-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(4aS,8aR)-5-benzyl-2,2-dimethyl-4a,7,8,8a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyridin-6-ylidene]acetate is COC(=O)/C=C1\CC[C@H]2OC(C)(C)OC[C@@H]2N1Cc1ccccc1.
What is the InChIKey of methyl (2E)-2-[(4aS,8aR)-5-benzyl-2,2-dimethyl-4a,7,8,8a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyridin-6-ylidene]acetate?
The InChIKey is VWKFFZYQXQZUKV-OSGGRZCESA-N. The full InChI is InChI=1S/C19H25NO4/c1-19(2)23-13-16-17(24-19)10-9-15(11-18(21)22-3)20(16)12-14-7-5-4-6-8-14/h4-8,11,16-17H,9-10,12-13H2,1-3H3/b15-11+/t16-,17+/m0/s1.
What are the key properties of methyl (2E)-2-[(4aS,8aR)-5-benzyl-2,2-dimethyl-4a,7,8,8a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyridin-6-ylidene]acetate?
methyl (2E)-2-[(4aS,8aR)-5-benzyl-2,2-dimethyl-4a,7,8,8a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyridin-6-ylidene]acetate has a molecular weight of 331.41 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(4aS,8aR)-5-benzyl-2,2-dimethyl-4a,7,8,8a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyridin-6-ylidene]acetate is sourced from PubChem (CID 10735265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).