methyl (4aR,5S)-5-[2-[2-(benzoyloxymethyl)furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

C29H36O5 — CID 44656472

About methyl (4aR,5S)-5-[2-[2-(benzoyloxymethyl)furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

methyl (4aR,5S)-5-[2-[2-(benzoyloxymethyl)furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 44656472) has the molecular formula C29H36O5 and a molecular weight of 464.60 g/mol. Its IUPAC name is methyl (4aR,5S)-5-[2-[2-(benzoyloxymethyl)furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (4aR,5S)-5-[2-[2-(benzoyloxymethyl)furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
• PubChem CID: 44656472
• Molecular Formula: C29H36O5
• Molecular Weight: 464.60 g/mol
• Exact Mass: 464.26
• IUPAC Name: methyl (4aR,5S)-5-[2-[2-(benzoyloxymethyl)furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
• SMILES: C=C1CCC2C(C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1COC(=O)c1ccccc1
• InChI: InChI=1S/C29H36O5/c1-20-11-14-25-28(2,16-8-17-29(25,3)27(31)32-4)23(20)13-12-21-15-18-33-24(21)19-34-26(30)22-9-6-5-7-10-22/h5-7,9-10,15,18,23,25H,1,8,11-14,16-17,19H2,2-4H3/t23-,25?,28+,29?/m0/s1
• InChIKey: NLWIDYSIBNZSQY-BMVVHMKZSA-N
• XLogP: 6.52
• TPSA: 65.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.60
LogP ≤ 5	6.52
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 (4aR,5S)-5-[2-[2-(benzoyloxymethyl)furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?

The IUPAC name of methyl (4aR,5S)-5-[2-[2-(benzoyloxymethyl)furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 44656472) is methyl (4aR,5S)-5-[2-[2-(benzoyloxymethyl)furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

What is the SMILES notation for methyl (4aR,5S)-5-[2-[2-(benzoyloxymethyl)furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?

The canonical SMILES for methyl (4aR,5S)-5-[2-[2-(benzoyloxymethyl)furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is C=C1CCC2C(C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1COC(=O)c1ccccc1.

What is the InChIKey of methyl (4aR,5S)-5-[2-[2-(benzoyloxymethyl)furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?

The InChIKey is NLWIDYSIBNZSQY-BMVVHMKZSA-N. The full InChI is InChI=1S/C29H36O5/c1-20-11-14-25-28(2,16-8-17-29(25,3)27(31)32-4)23(20)13-12-21-15-18-33-24(21)19-34-26(30)22-9-6-5-7-10-22/h5-7,9-10,15,18,23,25H,1,8,11-14,16-17,19H2,2-4H3/t23-,25?,28+,29?/m0/s1.

What are the key properties of methyl (4aR,5S)-5-[2-[2-(benzoyloxymethyl)furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?

methyl (4aR,5S)-5-[2-[2-(benzoyloxymethyl)furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 464.60 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4aR,5S)-5-[2-[2-(benzoyloxymethyl)furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 44656472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).