methyl (2R)-2-[2-[(3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]-2-oxoethyl]oct-7-enoate

C28H45NO5 — CID 58311079

About methyl (2R)-2-[2-[(3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]-2-oxoethyl]oct-7-enoate

methyl (2R)-2-[2-[(3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]-2-oxoethyl]oct-7-enoate (PubChem CID 58311079) has the molecular formula C28H45NO5 and a molecular weight of 475.67 g/mol. Its IUPAC name is methyl (2R)-2-[2-[(3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]-2-oxoethyl]oct-7-enoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[2-[(3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]-2-oxoethyl]oct-7-enoate
• PubChem CID: 58311079
• Molecular Formula: C28H45NO5
• Molecular Weight: 475.67 g/mol
• Exact Mass: 475.33
• IUPAC Name: methyl (2R)-2-[2-[(3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]-2-oxoethyl]oct-7-enoate
• SMILES: C=CCCCCC(C)C(=O)N1CC2OC(C)(C)C[C@@H]2[C@H]1C(=O)C[C@@H](CCCCC=C)C(=O)OC
• InChI: InChI=1S/C28H45NO5/c1-7-9-11-13-15-20(3)26(31)29-19-24-22(18-28(4,5)34-24)25(29)23(30)17-21(27(32)33-6)16-14-12-10-8-2/h7-8,20-22,24-25H,1-2,9-19H2,3-6H3/t20?,21-,22+,24?,25+/m1/s1
• InChIKey: HRYVMAPPCPKGTM-KPAMWTGPSA-N
• XLogP: 5.26
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.67
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[2-[(3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]-2-oxoethyl]oct-7-enoate?

The IUPAC name of methyl (2R)-2-[2-[(3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]-2-oxoethyl]oct-7-enoate (CID 58311079) is methyl (2R)-2-[2-[(3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]-2-oxoethyl]oct-7-enoate.

What is the SMILES notation for methyl (2R)-2-[2-[(3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]-2-oxoethyl]oct-7-enoate?

The canonical SMILES for methyl (2R)-2-[2-[(3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]-2-oxoethyl]oct-7-enoate is C=CCCCCC(C)C(=O)N1CC2OC(C)(C)C[C@@H]2[C@H]1C(=O)C[C@@H](CCCCC=C)C(=O)OC.

What is the InChIKey of methyl (2R)-2-[2-[(3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]-2-oxoethyl]oct-7-enoate?

The InChIKey is HRYVMAPPCPKGTM-KPAMWTGPSA-N. The full InChI is InChI=1S/C28H45NO5/c1-7-9-11-13-15-20(3)26(31)29-19-24-22(18-28(4,5)34-24)25(29)23(30)17-21(27(32)33-6)16-14-12-10-8-2/h7-8,20-22,24-25H,1-2,9-19H2,3-6H3/t20?,21-,22+,24?,25+/m1/s1.

What are the key properties of methyl (2R)-2-[2-[(3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]-2-oxoethyl]oct-7-enoate?

methyl (2R)-2-[2-[(3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]-2-oxoethyl]oct-7-enoate has a molecular weight of 475.67 g/mol, XLogP of 5.26, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[2-[(3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]-2-oxoethyl]oct-7-enoate is sourced from PubChem (CID 58311079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).