prop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C27H42N2O5S — CID 25083293

About prop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

prop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25083293) has the molecular formula C27H42N2O5S and a molecular weight of 506.71 g/mol. Its IUPAC name is prop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 25083293
• Molecular Formula: C27H42N2O5S
• Molecular Weight: 506.71 g/mol
• Exact Mass: 506.28
• IUPAC Name: prop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)C(C)CCC)C23CC[C@H]1S3
• InChI: InChI=1S/C27H42N2O5S/c1-5-12-19(4)28(15-6-2)25(32)23-27-14-13-20(35-27)21(26(33)34-18-7-3)22(27)24(31)29(23)16-10-8-9-11-17-30/h6-7,19-23,30H,2-3,5,8-18H2,1,4H3/t19?,20-,21+,22+,23?,27?/m1/s1
• InChIKey: TWOGSSAWCLEAHH-VANZOYCUSA-N
• XLogP: 3.56
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.71
LogP ≤ 5	3.56
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 prop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of prop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25083293) is prop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for prop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for prop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)C(C)CCC)C23CC[C@H]1S3.

What is the InChIKey of prop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is TWOGSSAWCLEAHH-VANZOYCUSA-N. The full InChI is InChI=1S/C27H42N2O5S/c1-5-12-19(4)28(15-6-2)25(32)23-27-14-13-20(35-27)21(26(33)34-18-7-3)22(27)24(31)29(23)16-10-8-9-11-17-30/h6-7,19-23,30H,2-3,5,8-18H2,1,4H3/t19?,20-,21+,22+,23?,27?/m1/s1.

What are the key properties of prop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

prop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 506.71 g/mol, XLogP of 3.56, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25083293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).