but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23838872) has the molecular formula C29H46N2O6 and a molecular weight of 518.70 g/mol. Its IUPAC name is but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23838872
Molecular Formula	C29H46N2O6
Molecular Weight	518.70 g/mol
Exact Mass	518.34
IUPAC Name	but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)N(CC=C)CCCCC)C23CC[C@@]1(CC)O3
InChI	InChI=1S/C29H46N2O6/c1-7-11-13-17-30(16-9-3)26(34)24-29-15-14-28(10-4,37-29)23(27(35)36-18-12-8-2)22(29)25(33)31(24)21(19-32)20(5)6/h8-9,20-24,32H,2-3,7,10-19H2,1,4-6H3/t21-,22-,23-,24?,28+,29?/m0/s1
InChIKey	MYLWCHUEBPUASM-NQHBNMMMSA-N
XLogP	3.48
TPSA	96.38 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	15
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	3.48
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)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23838872) is but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

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

What is the InChIKey of but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is MYLWCHUEBPUASM-NQHBNMMMSA-N. The full InChI is InChI=1S/C29H46N2O6/c1-7-11-13-17-30(16-9-3)26(34)24-29-15-14-28(10-4,37-29)23(27(35)36-18-12-8-2)22(29)25(33)31(24)21(19-32)20(5)6/h8-9,20-24,32H,2-3,7,10-19H2,1,4-6H3/t21-,22-,23-,24?,28+,29?/m0/s1.

What are the key properties of but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

but-3-enyl (5R,6R,7R)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 518.70 g/mol, XLogP of 3.48, 15 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)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23838872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).