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

C17H23NO4 — CID 23308630

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

(1S,5S,6R,7S)-3-[(2S)-6-methylhept-5-en-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 23308630) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (1S,5S,6R,7S)-3-[(2S)-6-methylhept-5-en-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

• Compound Name: (1S,5S,6R,7S)-3-[(2S)-6-methylhept-5-en-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
• PubChem CID: 23308630
• Molecular Formula: C17H23NO4
• Molecular Weight: 305.37 g/mol
• Exact Mass: 305.16
• IUPAC Name: (1S,5S,6R,7S)-3-[(2S)-6-methylhept-5-en-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
• SMILES: CC(C)=CCC[C@H](C)N1C[C@@]23C=C[C@H](O2)[C@H](C(=O)O)[C@@H]3C1=O
• InChI: InChI=1S/C17H23NO4/c1-10(2)5-4-6-11(3)18-9-17-8-7-12(22-17)13(16(20)21)14(17)15(18)19/h5,7-8,11-14H,4,6,9H2,1-3H3,(H,20,21)/t11-,12-,13-,14+,17+/m0/s1
• InChIKey: AYRGGDSIYYYSRA-CKENWRIRSA-N
• XLogP: 1.99
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	305.37
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,5S,6R,7S)-3-[(2S)-6-methylhept-5-en-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 23308630) is (1S,5S,6R,7S)-3-[(2S)-6-methylhept-5-en-2-yl]-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,7S)-3-[(2S)-6-methylhept-5-en-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?

The canonical SMILES for (1S,5S,6R,7S)-3-[(2S)-6-methylhept-5-en-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is CC(C)=CCC[C@H](C)N1C[C@@]23C=C[C@H](O2)[C@H](C(=O)O)[C@@H]3C1=O.

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

The InChIKey is AYRGGDSIYYYSRA-CKENWRIRSA-N. The full InChI is InChI=1S/C17H23NO4/c1-10(2)5-4-6-11(3)18-9-17-8-7-12(22-17)13(16(20)21)14(17)15(18)19/h5,7-8,11-14H,4,6,9H2,1-3H3,(H,20,21)/t11-,12-,13-,14+,17+/m0/s1.

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

(1S,5S,6R,7S)-3-[(2S)-6-methylhept-5-en-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,6R,7S)-3-[(2S)-6-methylhept-5-en-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 23308630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).