but-3-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About but-3-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

but-3-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23867136) has the molecular formula C28H44N2O6 and a molecular weight of 504.67 g/mol. Its IUPAC name is but-3-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	but-3-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23867136
Molecular Formula	C28H44N2O6
Molecular Weight	504.67 g/mol
Exact Mass	504.32
IUPAC Name	but-3-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)C(C)(C)C)C23CC[C@@]1(CC)O3
InChI	InChI=1S/C28H44N2O6/c1-7-10-19-35-25(34)21-20-23(32)29(17-12-11-13-18-31)22(24(33)30(16-8-2)26(4,5)6)28(20)15-14-27(21,9-3)36-28/h7-8,20-22,31H,1-2,9-19H2,3-6H3/t20-,21-,22?,27+,28?/m0/s1
InChIKey	YNJSNKBCXPQJIO-GOUOJDFBSA-N
XLogP	3.24
TPSA	96.38 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.67
LogP ≤ 5	3.24
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 but-3-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of but-3-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23867136) is but-3-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for but-3-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for but-3-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)C(C)(C)C)C23CC[C@@]1(CC)O3.

What is the InChIKey of but-3-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is YNJSNKBCXPQJIO-GOUOJDFBSA-N. The full InChI is InChI=1S/C28H44N2O6/c1-7-10-19-35-25(34)21-20-23(32)29(17-12-11-13-18-31)22(24(33)30(16-8-2)26(4,5)6)28(20)15-14-27(21,9-3)36-28/h7-8,20-22,31H,1-2,9-19H2,3-6H3/t20-,21-,22?,27+,28?/m0/s1.

What are the key properties of but-3-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

but-3-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 504.67 g/mol, XLogP of 3.24, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23867136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).