prop-2-enyl (5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About prop-2-enyl (5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

prop-2-enyl (5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23868104) has the molecular formula C27H33BrN2O6 and a molecular weight of 561.47 g/mol. Its IUPAC name is prop-2-enyl (5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	prop-2-enyl (5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23868104
Molecular Formula	C27H33BrN2O6
Molecular Weight	561.47 g/mol
Exact Mass	560.15
IUPAC Name	prop-2-enyl (5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCOC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)C(C)C)N([C@H](CO)c2ccccc2)C(=O)[C@H]13
InChI	InChI=1S/C27H33BrN2O6/c1-5-12-29(16(3)4)25(33)23-27-14-18(28)22(36-27)20(26(34)35-13-6-2)21(27)24(32)30(23)19(15-31)17-10-8-7-9-11-17/h5-11,16,18-23,31H,1-2,12-15H2,3-4H3/t18?,19-,20-,21+,22-,23?,27?/m1/s1
InChIKey	VXQNTLSMTYTKFZ-YJBNUIMZSA-N
XLogP	2.62
TPSA	96.38 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.47
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of prop-2-enyl (5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23868104) is prop-2-enyl (5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for prop-2-enyl (5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for prop-2-enyl (5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCOC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)C(C)C)N([C@H](CO)c2ccccc2)C(=O)[C@H]13.

What is the InChIKey of prop-2-enyl (5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is VXQNTLSMTYTKFZ-YJBNUIMZSA-N. The full InChI is InChI=1S/C27H33BrN2O6/c1-5-12-29(16(3)4)25(33)23-27-14-18(28)22(36-27)20(26(34)35-13-6-2)21(27)24(32)30(23)19(15-31)17-10-8-7-9-11-17/h5-11,16,18-23,31H,1-2,12-15H2,3-4H3/t18?,19-,20-,21+,22-,23?,27?/m1/s1.

What are the key properties of prop-2-enyl (5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

prop-2-enyl (5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 561.47 g/mol, XLogP of 2.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23868104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).