hex-5-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C33H54N2O6 — CID 23896125

About hex-5-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

hex-5-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23896125) has the molecular formula C33H54N2O6 and a molecular weight of 574.80 g/mol. Its IUPAC name is hex-5-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: hex-5-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23896125
• Molecular Formula: C33H54N2O6
• Molecular Weight: 574.80 g/mol
• Exact Mass: 574.40
• IUPAC Name: hex-5-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)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(CCCCO)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC(C)[C@@]1(C)O3
• InChI: InChI=1S/C33H54N2O6/c1-10-12-13-16-20-40-29(39)25-24-27(37)34(18-14-15-19-36)26(33(24)21-23(3)32(25,9)41-33)28(38)35(17-11-2)31(7,8)22-30(4,5)6/h10-11,23-26,36H,1-2,12-22H2,3-9H3/t23?,24-,25-,26?,32+,33?/m0/s1
• InChIKey: FKFFDXAXWWKSOJ-LFBVAJBQSA-N
• XLogP: 4.90
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.80
LogP ≤ 5	4.90
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-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of hex-5-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23896125) is hex-5-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)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-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for hex-5-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)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(CCCCO)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC(C)[C@@]1(C)O3.

What is the InChIKey of hex-5-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is FKFFDXAXWWKSOJ-LFBVAJBQSA-N. The full InChI is InChI=1S/C33H54N2O6/c1-10-12-13-16-20-40-29(39)25-24-27(37)34(18-14-15-19-36)26(33(24)21-23(3)32(25,9)41-33)28(38)35(17-11-2)31(7,8)22-30(4,5)6/h10-11,23-26,36H,1-2,12-22H2,3-9H3/t23?,24-,25-,26?,32+,33?/m0/s1.

What are the key properties of hex-5-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

hex-5-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 574.80 g/mol, XLogP of 4.90, 15 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-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23896125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).