(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one

C8H13NO2 — CID 12809816

IUPAC(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one
SMILESO=C1NC[C@@H]2CCCC[C@H]2O1
InChIInChI=1S/C8H13NO2/c10-8-9-5-6-3-1-2-4-7(6)11-8/h6-7H,1-5H2,(H,9,10)/t6-,7+/m0/s1
InChIKeyQMNLCIOYVHIHIS-NKWVEPMBSA-N
MW155.20 g/mol
LogP1.28
Rot. Bonds

About (4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one

(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one (PubChem CID 12809816) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one
PubChem CID12809816
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one
SMILESO=C1NC[C@@H]2CCCC[C@H]2O1
InChIInChI=1S/C8H13NO2/c10-8-9-5-6-3-1-2-4-7(6)11-8/h6-7H,1-5H2,(H,9,10)/t6-,7+/m0/s1
InChIKeyQMNLCIOYVHIHIS-NKWVEPMBSA-N
XLogP1.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one?
The IUPAC name of (4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one (CID 12809816) is (4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one.
What is the SMILES notation for (4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one?
The canonical SMILES for (4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one is O=C1NC[C@@H]2CCCC[C@H]2O1.
What is the InChIKey of (4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one?
The InChIKey is QMNLCIOYVHIHIS-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H13NO2/c10-8-9-5-6-3-1-2-4-7(6)11-8/h6-7H,1-5H2,(H,9,10)/t6-,7+/m0/s1.
What are the key properties of (4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one?
(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one has a molecular weight of 155.20 g/mol, XLogP of 1.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one is sourced from PubChem (CID 12809816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).