prop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-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

C31H50N2O6 — CID 23979072

About prop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-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

prop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-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 23979072) has the molecular formula C31H50N2O6 and a molecular weight of 546.75 g/mol. Its IUPAC name is prop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-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: prop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-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: 23979072
• Molecular Formula: C31H50N2O6
• Molecular Weight: 546.75 g/mol
• Exact Mass: 546.37
• IUPAC Name: prop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-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=CCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC[C@]1(C)O3
• InChI: InChI=1S/C31H50N2O6/c1-11-15-32(29(8,9)19-28(5,6)7)26(36)24-31-14-13-30(10,39-31)23(27(37)38-16-12-2)22(31)25(35)33(24)21(18-34)17-20(3)4/h11-12,20-24,34H,1-2,13-19H2,3-10H3/t21-,22+,23-,24?,30+,31?/m1/s1
• InChIKey: QCWHOGYHZVSFSI-RZHHCNKMSA-N
• XLogP: 4.12
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.75
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-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 prop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-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 23979072) is prop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-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 prop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-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 prop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-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=CCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC[C@]1(C)O3.

What is the InChIKey of prop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-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 QCWHOGYHZVSFSI-RZHHCNKMSA-N. The full InChI is InChI=1S/C31H50N2O6/c1-11-15-32(29(8,9)19-28(5,6)7)26(36)24-31-14-13-30(10,39-31)23(27(37)38-16-12-2)22(31)25(35)33(24)21(18-34)17-20(3)4/h11-12,20-24,34H,1-2,13-19H2,3-10H3/t21-,22+,23-,24?,30+,31?/m1/s1.

What are the key properties of prop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-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?

prop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-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 546.75 g/mol, XLogP of 4.12, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-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 23979072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).