hex-5-enyl (5S,6S,7R)-3-(5-hydroxypentyl)-9-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About hex-5-enyl (5S,6S,7R)-3-(5-hydroxypentyl)-9-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

hex-5-enyl (5S,6S,7R)-3-(5-hydroxypentyl)-9-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25092063) has the molecular formula C30H48N2O5S and a molecular weight of 548.79 g/mol. Its IUPAC name is hex-5-enyl (5S,6S,7R)-3-(5-hydroxypentyl)-9-methyl-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	hex-5-enyl (5S,6S,7R)-3-(5-hydroxypentyl)-9-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	25092063
Molecular Formula	C30H48N2O5S
Molecular Weight	548.79 g/mol
Exact Mass	548.33
IUPAC Name	hex-5-enyl (5S,6S,7R)-3-(5-hydroxypentyl)-9-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-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)C(C)CCC)C23S[C@@H]1CC3C
InChI	InChI=1S/C30H48N2O5S/c1-6-9-10-14-19-37-29(36)24-23-20-21(4)30(38-23)25(24)27(34)32(17-12-11-13-18-33)26(30)28(35)31(16-8-3)22(5)15-7-2/h6,8,21-26,33H,1,3,7,9-20H2,2,4-5H3/t21?,22?,23-,24+,25+,26?,30?/m1/s1
InChIKey	KIIGFKJTQINCJJ-GZTNGSPVSA-N
XLogP	4.59
TPSA	87.15 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	17
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.79
LogP ≤ 5	4.59
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of hex-5-enyl (5S,6S,7R)-3-(5-hydroxypentyl)-9-methyl-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 hex-5-enyl (5S,6S,7R)-3-(5-hydroxypentyl)-9-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25092063) is hex-5-enyl (5S,6S,7R)-3-(5-hydroxypentyl)-9-methyl-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 hex-5-enyl (5S,6S,7R)-3-(5-hydroxypentyl)-9-methyl-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 hex-5-enyl (5S,6S,7R)-3-(5-hydroxypentyl)-9-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-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)C(C)CCC)C23S[C@@H]1CC3C.

What is the InChIKey of hex-5-enyl (5S,6S,7R)-3-(5-hydroxypentyl)-9-methyl-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 KIIGFKJTQINCJJ-GZTNGSPVSA-N. The full InChI is InChI=1S/C30H48N2O5S/c1-6-9-10-14-19-37-29(36)24-23-20-21(4)30(38-23)25(24)27(34)32(17-12-11-13-18-33)26(30)28(35)31(16-8-3)22(5)15-7-2/h6,8,21-26,33H,1,3,7,9-20H2,2,4-5H3/t21?,22?,23-,24+,25+,26?,30?/m1/s1.

What are the key properties of hex-5-enyl (5S,6S,7R)-3-(5-hydroxypentyl)-9-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

hex-5-enyl (5S,6S,7R)-3-(5-hydroxypentyl)-9-methyl-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 548.79 g/mol, XLogP of 4.59, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for hex-5-enyl (5S,6S,7R)-3-(5-hydroxypentyl)-9-methyl-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 25092063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).