hex-5-enyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C29H46N2O6 — CID 23867227

About hex-5-enyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-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,6S,7S)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23867227) has the molecular formula C29H46N2O6 and a molecular weight of 518.70 g/mol. Its IUPAC name is hex-5-enyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-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,6S,7S)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23867227
• Molecular Formula: C29H46N2O6
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.34
• IUPAC Name: hex-5-enyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-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([C@H](C)CO)C(C(=O)N(CC=C)C(C)CCC)C23CC[C@]1(CC)O3
• InChI: InChI=1S/C29H46N2O6/c1-7-11-12-13-18-36-27(35)23-22-25(33)31(21(6)19-32)24(29(22)16-15-28(23,10-4)37-29)26(34)30(17-9-3)20(5)14-8-2/h7,9,20-24,32H,1,3,8,10-19H2,2,4-6H3/t20?,21-,22+,23-,24?,28+,29?/m1/s1
• InChIKey: BHBYJPOPJUZACC-BQOCZBPLSA-N
• XLogP: 3.62
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	3.62
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,6S,7S)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-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,6S,7S)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23867227) is hex-5-enyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-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,6S,7S)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-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,6S,7S)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-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([C@H](C)CO)C(C(=O)N(CC=C)C(C)CCC)C23CC[C@]1(CC)O3.

What is the InChIKey of hex-5-enyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-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 BHBYJPOPJUZACC-BQOCZBPLSA-N. The full InChI is InChI=1S/C29H46N2O6/c1-7-11-12-13-18-36-27(35)23-22-25(33)31(21(6)19-32)24(29(22)16-15-28(23,10-4)37-29)26(34)30(17-9-3)20(5)14-8-2/h7,9,20-24,32H,1,3,8,10-19H2,2,4-6H3/t20?,21-,22+,23-,24?,28+,29?/m1/s1.

What are the key properties of hex-5-enyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-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,6S,7S)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-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 518.70 g/mol, XLogP of 3.62, 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,6S,7S)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-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 23867227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).