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

C36H46N2O6 — CID 23951752

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

hex-5-enyl (5R,6S,7S)-3-(5-hydroxypentyl)-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23951752) has the molecular formula C36H46N2O6 and a molecular weight of 602.77 g/mol. Its IUPAC name is hex-5-enyl (5R,6S,7S)-3-(5-hydroxypentyl)-7,8-dimethyl-2-[naphthalen-2-yl(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)-3-(5-hydroxypentyl)-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23951752
• Molecular Formula: C36H46N2O6
• Molecular Weight: 602.77 g/mol
• Exact Mass: 602.34
• IUPAC Name: hex-5-enyl (5R,6S,7S)-3-(5-hydroxypentyl)-7,8-dimethyl-2-[naphthalen-2-yl(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(CCCCCO)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC(C)[C@]1(C)O3
• InChI: InChI=1S/C36H46N2O6/c1-5-7-8-14-22-43-34(42)30-29-32(40)38(20-12-9-13-21-39)31(36(29)24-25(3)35(30,4)44-36)33(41)37(19-6-2)28-18-17-26-15-10-11-16-27(26)23-28/h5-6,10-11,15-18,23,25,29-31,39H,1-2,7-9,12-14,19-22,24H2,3-4H3/t25?,29-,30+,31?,35-,36?/m0/s1
• InChIKey: AFANMJOYGOUVLN-AEGCZHKOSA-N
• XLogP: 5.43
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.77
LogP ≤ 5	5.43
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)-3-(5-hydroxypentyl)-7,8-dimethyl-2-[naphthalen-2-yl(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)-3-(5-hydroxypentyl)-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23951752) is hex-5-enyl (5R,6S,7S)-3-(5-hydroxypentyl)-7,8-dimethyl-2-[naphthalen-2-yl(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)-3-(5-hydroxypentyl)-7,8-dimethyl-2-[naphthalen-2-yl(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)-3-(5-hydroxypentyl)-7,8-dimethyl-2-[naphthalen-2-yl(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(CCCCCO)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC(C)[C@]1(C)O3.

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

The InChIKey is AFANMJOYGOUVLN-AEGCZHKOSA-N. The full InChI is InChI=1S/C36H46N2O6/c1-5-7-8-14-22-43-34(42)30-29-32(40)38(20-12-9-13-21-39)31(36(29)24-25(3)35(30,4)44-36)33(41)37(19-6-2)28-18-17-26-15-10-11-16-27(26)23-28/h5-6,10-11,15-18,23,25,29-31,39H,1-2,7-9,12-14,19-22,24H2,3-4H3/t25?,29-,30+,31?,35-,36?/m0/s1.

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

hex-5-enyl (5R,6S,7S)-3-(5-hydroxypentyl)-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 602.77 g/mol, XLogP of 5.43, 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)-3-(5-hydroxypentyl)-7,8-dimethyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23951752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).