ethyl (Z)-2-[(Z)-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-ylidene]methyl]-3-pyridin-3-ylprop-2-enoate

C25H27NO6 — CID 101401688

About ethyl (Z)-2-[(Z)-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-ylidene]methyl]-3-pyridin-3-ylprop-2-enoate

ethyl (Z)-2-[(Z)-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-ylidene]methyl]-3-pyridin-3-ylprop-2-enoate (PubChem CID 101401688) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is ethyl (Z)-2-[(Z)-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-ylidene]methyl]-3-pyridin-3-ylprop-2-enoate.

Molecular Properties

• Compound Name: ethyl (Z)-2-[(Z)-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-ylidene]methyl]-3-pyridin-3-ylprop-2-enoate
• PubChem CID: 101401688
• Molecular Formula: C25H27NO6
• Molecular Weight: 437.49 g/mol
• Exact Mass: 437.18
• IUPAC Name: ethyl (Z)-2-[(Z)-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-ylidene]methyl]-3-pyridin-3-ylprop-2-enoate
• SMILES: CCOC(=O)C(=C\c1cccnc1)/C=C1\O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
• InChI: InChI=1S/C25H27NO6/c1-4-28-23(27)19(13-18-11-8-12-26-15-18)14-20-21(29-16-17-9-6-5-7-10-17)22-24(30-20)32-25(2,3)31-22/h5-15,21-22,24H,4,16H2,1-3H3/b19-13-,20-14-/t21-,22+,24+/m0/s1
• InChIKey: LMTMBCCBBPHZMY-WIXWFVNISA-N
• XLogP: 4.01
• TPSA: 76.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.49
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[(Z)-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-ylidene]methyl]-3-pyridin-3-ylprop-2-enoate?

The IUPAC name of ethyl (Z)-2-[(Z)-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-ylidene]methyl]-3-pyridin-3-ylprop-2-enoate (CID 101401688) is ethyl (Z)-2-[(Z)-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-ylidene]methyl]-3-pyridin-3-ylprop-2-enoate.

What is the SMILES notation for ethyl (Z)-2-[(Z)-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-ylidene]methyl]-3-pyridin-3-ylprop-2-enoate?

The canonical SMILES for ethyl (Z)-2-[(Z)-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-ylidene]methyl]-3-pyridin-3-ylprop-2-enoate is CCOC(=O)C(=C\c1cccnc1)/C=C1\O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1.

What is the InChIKey of ethyl (Z)-2-[(Z)-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-ylidene]methyl]-3-pyridin-3-ylprop-2-enoate?

The InChIKey is LMTMBCCBBPHZMY-WIXWFVNISA-N. The full InChI is InChI=1S/C25H27NO6/c1-4-28-23(27)19(13-18-11-8-12-26-15-18)14-20-21(29-16-17-9-6-5-7-10-17)22-24(30-20)32-25(2,3)31-22/h5-15,21-22,24H,4,16H2,1-3H3/b19-13-,20-14-/t21-,22+,24+/m0/s1.

What are the key properties of ethyl (Z)-2-[(Z)-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-ylidene]methyl]-3-pyridin-3-ylprop-2-enoate?

ethyl (Z)-2-[(Z)-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-ylidene]methyl]-3-pyridin-3-ylprop-2-enoate has a molecular weight of 437.49 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (Z)-2-[(Z)-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-ylidene]methyl]-3-pyridin-3-ylprop-2-enoate is sourced from PubChem (CID 101401688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).