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

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

prop-2-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23951140) has the molecular formula C29H38N2O6 and a molecular weight of 510.63 g/mol. Its IUPAC name is prop-2-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentan-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,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23951140
Molecular Formula	C29H38N2O6
Molecular Weight	510.63 g/mol
Exact Mass	510.27
IUPAC Name	prop-2-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentan-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]2CCC3(O2)C(C(=O)N(CC=C)C(C)CCC)N([C@H](CO)c2ccccc2)C(=O)[C@H]13
InChI	InChI=1S/C29H38N2O6/c1-5-11-19(4)30(16-6-2)27(34)25-29-15-14-22(37-29)23(28(35)36-17-7-3)24(29)26(33)31(25)21(18-32)20-12-9-8-10-13-20/h6-10,12-13,19,21-25,32H,2-3,5,11,14-18H2,1,4H3/t19?,21-,22+,23-,24+,25?,29?/m1/s1
InChIKey	GWATYOLQCNNSJF-ARTXBMCBSA-N
XLogP	3.03
TPSA	96.38 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentan-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,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23951140) is prop-2-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentan-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,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentan-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,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentan-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]2CCC3(O2)C(C(=O)N(CC=C)C(C)CCC)N([C@H](CO)c2ccccc2)C(=O)[C@H]13.

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

The InChIKey is GWATYOLQCNNSJF-ARTXBMCBSA-N. The full InChI is InChI=1S/C29H38N2O6/c1-5-11-19(4)30(16-6-2)27(34)25-29-15-14-22(37-29)23(28(35)36-17-7-3)24(29)26(33)31(25)21(18-32)20-12-9-8-10-13-20/h6-10,12-13,19,21-25,32H,2-3,5,11,14-18H2,1,4H3/t19?,21-,22+,23-,24+,25?,29?/m1/s1.

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

prop-2-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 510.63 g/mol, XLogP of 3.03, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23951140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).