hex-5-enyl (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-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

C35H44N2O6 — CID 23782306

About hex-5-enyl (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-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,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-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 23782306) has the molecular formula C35H44N2O6 and a molecular weight of 588.75 g/mol. Its IUPAC name is hex-5-enyl (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-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,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-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: 23782306
• Molecular Formula: C35H44N2O6
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.32
• IUPAC Name: hex-5-enyl (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-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(C(CC)CO)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC(C)[C@@]1(C)O3
• InChI: InChI=1S/C35H44N2O6/c1-6-9-10-13-19-42-33(41)29-28-31(39)37(26(8-3)22-38)30(35(28)21-23(4)34(29,5)43-35)32(40)36(18-7-2)27-17-16-24-14-11-12-15-25(24)20-27/h6-7,11-12,14-17,20,23,26,28-30,38H,1-2,8-10,13,18-19,21-22H2,3-5H3/t23?,26?,28-,29-,30?,34+,35?/m0/s1
• InChIKey: SCLWMPIGFHYLRI-XDUQSJCXSA-N
• XLogP: 5.04
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	5.04
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-[(2S)-1-hydroxybutan-2-yl]-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,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-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 23782306) is hex-5-enyl (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-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,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-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,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-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(C(CC)CO)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC(C)[C@@]1(C)O3.

What is the InChIKey of hex-5-enyl (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-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 SCLWMPIGFHYLRI-XDUQSJCXSA-N. The full InChI is InChI=1S/C35H44N2O6/c1-6-9-10-13-19-42-33(41)29-28-31(39)37(26(8-3)22-38)30(35(28)21-23(4)34(29,5)43-35)32(40)36(18-7-2)27-17-16-24-14-11-12-15-25(24)20-27/h6-7,11-12,14-17,20,23,26,28-30,38H,1-2,8-10,13,18-19,21-22H2,3-5H3/t23?,26?,28-,29-,30?,34+,35?/m0/s1.

What are the key properties of hex-5-enyl (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-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,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-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 588.75 g/mol, XLogP of 5.04, 13 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-[(2S)-1-hydroxybutan-2-yl]-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 23782306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).