(1S,5S,6R,7R)-3-[(2S)-2-hydroxy-3-phenoxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

About (1S,5S,6R,7R)-3-[(2S)-2-hydroxy-3-phenoxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

(1S,5S,6R,7R)-3-[(2S)-2-hydroxy-3-phenoxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 11906591) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is (1S,5S,6R,7R)-3-[(2S)-2-hydroxy-3-phenoxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name	(1S,5S,6R,7R)-3-[(2S)-2-hydroxy-3-phenoxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID	11906591
Molecular Formula	C18H19NO6
Molecular Weight	345.35 g/mol
Exact Mass	345.12
IUPAC Name	(1S,5S,6R,7R)-3-[(2S)-2-hydroxy-3-phenoxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILES	O=C(O)[C@H]1[C@H]2C=C[C@]3(CN(C[C@H](O)COc4ccccc4)C(=O)[C@@H]13)O2
InChI	InChI=1S/C18H19NO6/c20-11(9-24-12-4-2-1-3-5-12)8-19-10-18-7-6-13(25-18)14(17(22)23)15(18)16(19)21/h1-7,11,13-15,20H,8-10H2,(H,22,23)/t11-,13+,14-,15+,18+/m0/s1
InChIKey	WJMFRDZHECKMQO-RSLZBJJISA-N
XLogP	0.29
TPSA	96.30 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.35
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7R)-3-[(2S)-2-hydroxy-3-phenoxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?

The IUPAC name of (1S,5S,6R,7R)-3-[(2S)-2-hydroxy-3-phenoxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 11906591) is (1S,5S,6R,7R)-3-[(2S)-2-hydroxy-3-phenoxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

What is the SMILES notation for (1S,5S,6R,7R)-3-[(2S)-2-hydroxy-3-phenoxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?

The canonical SMILES for (1S,5S,6R,7R)-3-[(2S)-2-hydroxy-3-phenoxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is O=C(O)[C@H]1[C@H]2C=C[C@]3(CN(C[C@H](O)COc4ccccc4)C(=O)[C@@H]13)O2.

What is the InChIKey of (1S,5S,6R,7R)-3-[(2S)-2-hydroxy-3-phenoxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?

The InChIKey is WJMFRDZHECKMQO-RSLZBJJISA-N. The full InChI is InChI=1S/C18H19NO6/c20-11(9-24-12-4-2-1-3-5-12)8-19-10-18-7-6-13(25-18)14(17(22)23)15(18)16(19)21/h1-7,11,13-15,20H,8-10H2,(H,22,23)/t11-,13+,14-,15+,18+/m0/s1.

What are the key properties of (1S,5S,6R,7R)-3-[(2S)-2-hydroxy-3-phenoxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?

(1S,5S,6R,7R)-3-[(2S)-2-hydroxy-3-phenoxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 345.35 g/mol, XLogP of 0.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,6R,7R)-3-[(2S)-2-hydroxy-3-phenoxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 11906591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).