(4aR,8aR)-6-benzoyl-4a-methyl-4,6,7,8,8a,9-hexahydrobenzo[f][1,2]benzoxazol-5-one

C19H19NO3 — CID 162467507

IUPAC(4aR,8aR)-6-benzoyl-4a-methyl-4,6,7,8,8a,9-hexahydrobenzo[f][1,2]benzoxazol-5-one
SMILESC[C@@]12Cc3cnoc3C[C@H]1CCC(C(=O)c1ccccc1)C2=O
InChIInChI=1S/C19H19NO3/c1-19-10-13-11-20-23-16(13)9-14(19)7-8-15(18(19)22)17(21)12-5-3-2-4-6-12/h2-6,11,14-15H,7-10H2,1H3/t14-,15?,19-/m1/s1
InChIKeyXGDRORITZIEQBV-NQUBZZJWSA-N
MW309.36 g/mol
LogP3.26
Rot. Bonds2

About (4aR,8aR)-6-benzoyl-4a-methyl-4,6,7,8,8a,9-hexahydrobenzo[f][1,2]benzoxazol-5-one

(4aR,8aR)-6-benzoyl-4a-methyl-4,6,7,8,8a,9-hexahydrobenzo[f][1,2]benzoxazol-5-one (PubChem CID 162467507) has the molecular formula C19H19NO3 and a molecular weight of 309.36 g/mol. Its IUPAC name is (4aR,8aR)-6-benzoyl-4a-methyl-4,6,7,8,8a,9-hexahydrobenzo[f][1,2]benzoxazol-5-one.

Molecular Properties

Compound Name(4aR,8aR)-6-benzoyl-4a-methyl-4,6,7,8,8a,9-hexahydrobenzo[f][1,2]benzoxazol-5-one
PubChem CID162467507
Molecular FormulaC19H19NO3
Molecular Weight309.36 g/mol
Exact Mass309.14
IUPAC Name(4aR,8aR)-6-benzoyl-4a-methyl-4,6,7,8,8a,9-hexahydrobenzo[f][1,2]benzoxazol-5-one
SMILESC[C@@]12Cc3cnoc3C[C@H]1CCC(C(=O)c1ccccc1)C2=O
InChIInChI=1S/C19H19NO3/c1-19-10-13-11-20-23-16(13)9-14(19)7-8-15(18(19)22)17(21)12-5-3-2-4-6-12/h2-6,11,14-15H,7-10H2,1H3/t14-,15?,19-/m1/s1
InChIKeyXGDRORITZIEQBV-NQUBZZJWSA-N
XLogP3.26
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-6-benzoyl-4a-methyl-4,6,7,8,8a,9-hexahydrobenzo[f][1,2]benzoxazol-5-one?
The IUPAC name of (4aR,8aR)-6-benzoyl-4a-methyl-4,6,7,8,8a,9-hexahydrobenzo[f][1,2]benzoxazol-5-one (CID 162467507) is (4aR,8aR)-6-benzoyl-4a-methyl-4,6,7,8,8a,9-hexahydrobenzo[f][1,2]benzoxazol-5-one.
What is the SMILES notation for (4aR,8aR)-6-benzoyl-4a-methyl-4,6,7,8,8a,9-hexahydrobenzo[f][1,2]benzoxazol-5-one?
The canonical SMILES for (4aR,8aR)-6-benzoyl-4a-methyl-4,6,7,8,8a,9-hexahydrobenzo[f][1,2]benzoxazol-5-one is C[C@@]12Cc3cnoc3C[C@H]1CCC(C(=O)c1ccccc1)C2=O.
What is the InChIKey of (4aR,8aR)-6-benzoyl-4a-methyl-4,6,7,8,8a,9-hexahydrobenzo[f][1,2]benzoxazol-5-one?
The InChIKey is XGDRORITZIEQBV-NQUBZZJWSA-N. The full InChI is InChI=1S/C19H19NO3/c1-19-10-13-11-20-23-16(13)9-14(19)7-8-15(18(19)22)17(21)12-5-3-2-4-6-12/h2-6,11,14-15H,7-10H2,1H3/t14-,15?,19-/m1/s1.
What are the key properties of (4aR,8aR)-6-benzoyl-4a-methyl-4,6,7,8,8a,9-hexahydrobenzo[f][1,2]benzoxazol-5-one?
(4aR,8aR)-6-benzoyl-4a-methyl-4,6,7,8,8a,9-hexahydrobenzo[f][1,2]benzoxazol-5-one has a molecular weight of 309.36 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-6-benzoyl-4a-methyl-4,6,7,8,8a,9-hexahydrobenzo[f][1,2]benzoxazol-5-one is sourced from PubChem (CID 162467507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).