methyl (Z)-6-[(2S,4S,5R)-2-naphthalen-2-yl-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate

C26H27NO4 — CID 10454651

About methyl (Z)-6-[(2S,4S,5R)-2-naphthalen-2-yl-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate

methyl (Z)-6-[(2S,4S,5R)-2-naphthalen-2-yl-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate (PubChem CID 10454651) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl (Z)-6-[(2S,4S,5R)-2-naphthalen-2-yl-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate.

Molecular Properties

• Compound Name: methyl (Z)-6-[(2S,4S,5R)-2-naphthalen-2-yl-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate
• PubChem CID: 10454651
• Molecular Formula: C26H27NO4
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.19
• IUPAC Name: methyl (Z)-6-[(2S,4S,5R)-2-naphthalen-2-yl-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate
• SMILES: COC(=O)CC/C=C\C[C@@H]1CO[C@H](c2ccc3ccccc3c2)O[C@@H]1c1cccnc1
• InChI: InChI=1S/C26H27NO4/c1-29-24(28)12-4-2-3-10-23-18-30-26(31-25(23)22-11-7-15-27-17-22)21-14-13-19-8-5-6-9-20(19)16-21/h2-3,5-9,11,13-17,23,25-26H,4,10,12,18H2,1H3/b3-2-/t23-,25-,26+/m1/s1
• InChIKey: MQHJPPMJLSFNPH-QCXBYAIASA-N
• XLogP: 5.54
• TPSA: 57.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-6-[(2S,4S,5R)-2-naphthalen-2-yl-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate?

The IUPAC name of methyl (Z)-6-[(2S,4S,5R)-2-naphthalen-2-yl-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate (CID 10454651) is methyl (Z)-6-[(2S,4S,5R)-2-naphthalen-2-yl-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate.

What is the SMILES notation for methyl (Z)-6-[(2S,4S,5R)-2-naphthalen-2-yl-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate?

The canonical SMILES for methyl (Z)-6-[(2S,4S,5R)-2-naphthalen-2-yl-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate is COC(=O)CC/C=C\C[C@@H]1CO[C@H](c2ccc3ccccc3c2)O[C@@H]1c1cccnc1.

What is the InChIKey of methyl (Z)-6-[(2S,4S,5R)-2-naphthalen-2-yl-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate?

The InChIKey is MQHJPPMJLSFNPH-QCXBYAIASA-N. The full InChI is InChI=1S/C26H27NO4/c1-29-24(28)12-4-2-3-10-23-18-30-26(31-25(23)22-11-7-15-27-17-22)21-14-13-19-8-5-6-9-20(19)16-21/h2-3,5-9,11,13-17,23,25-26H,4,10,12,18H2,1H3/b3-2-/t23-,25-,26+/m1/s1.

What are the key properties of methyl (Z)-6-[(2S,4S,5R)-2-naphthalen-2-yl-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate?

methyl (Z)-6-[(2S,4S,5R)-2-naphthalen-2-yl-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate has a molecular weight of 417.51 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-6-[(2S,4S,5R)-2-naphthalen-2-yl-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoate is sourced from PubChem (CID 10454651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).