(3aR,8bS)-1-hept-1-ynyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one

C17H19NO2 — CID 11380194

IUPAC(3aR,8bS)-1-hept-1-ynyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESCCCCCC#CN1C(=O)O[C@@H]2Cc3ccccc3[C@@H]21
InChIInChI=1S/C17H19NO2/c1-2-3-4-5-8-11-18-16-14-10-7-6-9-13(14)12-15(16)20-17(18)19/h6-7,9-10,15-16H,2-5,12H2,1H3/t15-,16+/m1/s1
InChIKeyLKGWPAUSYIJIHG-CVEARBPZSA-N
MW269.34 g/mol
LogP3.65
Rot. Bonds3

About (3aR,8bS)-1-hept-1-ynyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one

(3aR,8bS)-1-hept-1-ynyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (PubChem CID 11380194) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is (3aR,8bS)-1-hept-1-ynyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,8bS)-1-hept-1-ynyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
PubChem CID11380194
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name(3aR,8bS)-1-hept-1-ynyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESCCCCCC#CN1C(=O)O[C@@H]2Cc3ccccc3[C@@H]21
InChIInChI=1S/C17H19NO2/c1-2-3-4-5-8-11-18-16-14-10-7-6-9-13(14)12-15(16)20-17(18)19/h6-7,9-10,15-16H,2-5,12H2,1H3/t15-,16+/m1/s1
InChIKeyLKGWPAUSYIJIHG-CVEARBPZSA-N
XLogP3.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-1-hept-1-ynyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,8bS)-1-hept-1-ynyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (CID 11380194) is (3aR,8bS)-1-hept-1-ynyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,8bS)-1-hept-1-ynyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,8bS)-1-hept-1-ynyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is CCCCCC#CN1C(=O)O[C@@H]2Cc3ccccc3[C@@H]21.
What is the InChIKey of (3aR,8bS)-1-hept-1-ynyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The InChIKey is LKGWPAUSYIJIHG-CVEARBPZSA-N. The full InChI is InChI=1S/C17H19NO2/c1-2-3-4-5-8-11-18-16-14-10-7-6-9-13(14)12-15(16)20-17(18)19/h6-7,9-10,15-16H,2-5,12H2,1H3/t15-,16+/m1/s1.
What are the key properties of (3aR,8bS)-1-hept-1-ynyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
(3aR,8bS)-1-hept-1-ynyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one has a molecular weight of 269.34 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-1-hept-1-ynyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is sourced from PubChem (CID 11380194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).