hex-5-enyl (5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C30H48N2O6 — CID 25078887

About hex-5-enyl (5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

hex-5-enyl (5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25078887) has the molecular formula C30H48N2O6 and a molecular weight of 532.72 g/mol. Its IUPAC name is hex-5-enyl (5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: hex-5-enyl (5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 25078887
• Molecular Formula: C30H48N2O6
• Molecular Weight: 532.72 g/mol
• Exact Mass: 532.35
• IUPAC Name: hex-5-enyl (5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)C(C)CCC)C23CC[C@H]1O3
• InChI: InChI=1S/C30H48N2O6/c1-5-8-9-14-21-37-29(36)24-23-16-17-30(38-23)25(24)27(34)32(19-12-10-11-13-20-33)26(30)28(35)31(18-7-3)22(4)15-6-2/h5,7,22-26,33H,1,3,6,8-21H2,2,4H3/t22?,23-,24+,25+,26?,30?/m1/s1
• InChIKey: GFFYPZKJTXBIIJ-HCAJYVOFSA-N
• XLogP: 4.02
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.72
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 hex-5-enyl (5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of hex-5-enyl (5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25078887) is hex-5-enyl (5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for hex-5-enyl (5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for hex-5-enyl (5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)C(C)CCC)C23CC[C@H]1O3.

What is the InChIKey of hex-5-enyl (5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is GFFYPZKJTXBIIJ-HCAJYVOFSA-N. The full InChI is InChI=1S/C30H48N2O6/c1-5-8-9-14-21-37-29(36)24-23-16-17-30(38-23)25(24)27(34)32(19-12-10-11-13-20-33)26(30)28(35)31(18-7-3)22(4)15-6-2/h5,7,22-26,33H,1,3,6,8-21H2,2,4H3/t22?,23-,24+,25+,26?,30?/m1/s1.

What are the key properties of hex-5-enyl (5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

hex-5-enyl (5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 532.72 g/mol, XLogP of 4.02, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for hex-5-enyl (5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25078887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).