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

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

ethyl (5R,6R,7R)-2-[cyclohexyl(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 23838321) has the molecular formula C28H44N2O6 and a molecular weight of 504.67 g/mol. Its IUPAC name is ethyl (5R,6R,7R)-2-[cyclohexyl(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	ethyl (5R,6R,7R)-2-[cyclohexyl(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	23838321
Molecular Formula	C28H44N2O6
Molecular Weight	504.67 g/mol
Exact Mass	504.32
IUPAC Name	ethyl (5R,6R,7R)-2-[cyclohexyl(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=CCN(C(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@]3(CC)CCC12O3)C1CCCCC1
InChI	InChI=1S/C28H44N2O6/c1-4-17-29(20-13-9-7-10-14-20)25(33)23-28-16-15-27(5-2,36-28)22(26(34)35-6-3)21(28)24(32)30(23)18-11-8-12-19-31/h4,20-23,31H,1,5-19H2,2-3H3/t21-,22-,23?,27+,28?/m0/s1
InChIKey	KCZZVOQWCXRINU-VUEAGESLSA-N
XLogP	3.21
TPSA	96.38 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.67
LogP ≤ 5	3.21
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 ethyl (5R,6R,7R)-2-[cyclohexyl(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 ethyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23838321) is ethyl (5R,6R,7R)-2-[cyclohexyl(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 ethyl (5R,6R,7R)-2-[cyclohexyl(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 ethyl (5R,6R,7R)-2-[cyclohexyl(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=CCN(C(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@]3(CC)CCC12O3)C1CCCCC1.

What is the InChIKey of ethyl (5R,6R,7R)-2-[cyclohexyl(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 KCZZVOQWCXRINU-VUEAGESLSA-N. The full InChI is InChI=1S/C28H44N2O6/c1-4-17-29(20-13-9-7-10-14-20)25(33)23-28-16-15-27(5-2,36-28)22(26(34)35-6-3)21(28)24(32)30(23)18-11-8-12-19-31/h4,20-23,31H,1,5-19H2,2-3H3/t21-,22-,23?,27+,28?/m0/s1.

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

ethyl (5R,6R,7R)-2-[cyclohexyl(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 3.21, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6R,7R)-2-[cyclohexyl(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 23838321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).