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

C31H49N3O7 — CID 23781511

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

hex-5-enyl (5R,6S,7S)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23781511) has the molecular formula C31H49N3O7 and a molecular weight of 575.75 g/mol. Its IUPAC name is hex-5-enyl (5R,6S,7S)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-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-[(2S)-1-hydroxybutan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23781511
• Molecular Formula: C31H49N3O7
• Molecular Weight: 575.75 g/mol
• Exact Mass: 575.36
• IUPAC Name: hex-5-enyl (5R,6S,7S)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-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](CC)CO)C(C(=O)N(CC=C)CCN3CCOCC3)C23CC[C@]1(CC)O3
• InChI: InChI=1S/C31H49N3O7/c1-5-9-10-11-19-40-29(38)25-24-27(36)34(23(7-3)22-35)26(31(24)13-12-30(25,8-4)41-31)28(37)33(14-6-2)16-15-32-17-20-39-21-18-32/h5-6,23-26,35H,1-2,7-22H2,3-4H3/t23-,24-,25+,26?,30-,31?/m0/s1
• InChIKey: SOOBSPDUAYPBEN-HMSZNHILSA-N
• XLogP: 2.16
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.75
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(2S)-1-hydroxybutan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-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-[(2S)-1-hydroxybutan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23781511) is hex-5-enyl (5R,6S,7S)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-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-[(2S)-1-hydroxybutan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-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-[(2S)-1-hydroxybutan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-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](CC)CO)C(C(=O)N(CC=C)CCN3CCOCC3)C23CC[C@]1(CC)O3.

What is the InChIKey of hex-5-enyl (5R,6S,7S)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is SOOBSPDUAYPBEN-HMSZNHILSA-N. The full InChI is InChI=1S/C31H49N3O7/c1-5-9-10-11-19-40-29(38)25-24-27(36)34(23(7-3)22-35)26(31(24)13-12-30(25,8-4)41-31)28(37)33(14-6-2)16-15-32-17-20-39-21-18-32/h5-6,23-26,35H,1-2,7-22H2,3-4H3/t23-,24-,25+,26?,30-,31?/m0/s1.

What are the key properties of hex-5-enyl (5R,6S,7S)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

hex-5-enyl (5R,6S,7S)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 575.75 g/mol, XLogP of 2.16, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for hex-5-enyl (5R,6S,7S)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23781511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).