(4aR,7aS)-spiro[3,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazine-2,1'-cyclohexane]-4-one

C12H19NO2 — CID 12581843

IUPAC(4aR,7aS)-spiro[3,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazine-2,1'-cyclohexane]-4-one
SMILESO=C1NC2(CCCCC2)O[C@H]2CCC[C@@H]12
InChIInChI=1S/C12H19NO2/c14-11-9-5-4-6-10(9)15-12(13-11)7-2-1-3-8-12/h9-10H,1-8H2,(H,13,14)/t9-,10+/m1/s1
InChIKeyXBMDLIXWSMHTBW-ZJUUUORDSA-N
MW209.29 g/mol
LogP1.96
Rot. Bonds

About (4aR,7aS)-spiro[3,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazine-2,1'-cyclohexane]-4-one

(4aR,7aS)-spiro[3,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazine-2,1'-cyclohexane]-4-one (PubChem CID 12581843) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (4aR,7aS)-spiro[3,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazine-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name(4aR,7aS)-spiro[3,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazine-2,1'-cyclohexane]-4-one
PubChem CID12581843
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(4aR,7aS)-spiro[3,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazine-2,1'-cyclohexane]-4-one
SMILESO=C1NC2(CCCCC2)O[C@H]2CCC[C@@H]12
InChIInChI=1S/C12H19NO2/c14-11-9-5-4-6-10(9)15-12(13-11)7-2-1-3-8-12/h9-10H,1-8H2,(H,13,14)/t9-,10+/m1/s1
InChIKeyXBMDLIXWSMHTBW-ZJUUUORDSA-N
XLogP1.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,7aS)-spiro[3,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazine-2,1'-cyclohexane]-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,6aS)-spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]
CID 89101057
(1S,15R)-16-oxabicyclo[13.2.0]heptadecan-17-one
CID 28765601
(1S,8S)-9-oxabicyclo[6.2.0]decan-10-one
CID 101405571
(1R,12R)-13-oxabicyclo[10.2.0]tetradecan-14-one
CID 101342521
6-azabicyclo[3.2.0]heptan-7-one
CID 549320
3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrate;hydrochloride
CID 141446961
(4aR,6aR,10bR)-spiro[1,2,3,4,4a,6a,7,8,9,10b-decahydrobenzo[c]chromene-6,1'-cyclohexane]
CID 7001562
4-cyclobutyl-3-methyl-1-azaspiro[4.5]decan-2-one
CID 165467518
tricyclo[5.3.1.12,6]dodecane-11,12-dione
CID 605937
(12R)-13-azabicyclo[10.2.0]tetradecan-14-one
CID 58388573
8-amino-6-oxabicyclo[3.2.1]octan-7-one
CID 72998660
(2R,4aR,7aS)-2-(2-ethoxyphenyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[e][1,3]oxazin-4-one
CID 12777365

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-spiro[3,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazine-2,1'-cyclohexane]-4-one?
The IUPAC name of (4aR,7aS)-spiro[3,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazine-2,1'-cyclohexane]-4-one (CID 12581843) is (4aR,7aS)-spiro[3,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazine-2,1'-cyclohexane]-4-one.
What is the SMILES notation for (4aR,7aS)-spiro[3,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazine-2,1'-cyclohexane]-4-one?
The canonical SMILES for (4aR,7aS)-spiro[3,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazine-2,1'-cyclohexane]-4-one is O=C1NC2(CCCCC2)O[C@H]2CCC[C@@H]12.
What is the InChIKey of (4aR,7aS)-spiro[3,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazine-2,1'-cyclohexane]-4-one?
The InChIKey is XBMDLIXWSMHTBW-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H19NO2/c14-11-9-5-4-6-10(9)15-12(13-11)7-2-1-3-8-12/h9-10H,1-8H2,(H,13,14)/t9-,10+/m1/s1.
What are the key properties of (4aR,7aS)-spiro[3,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazine-2,1'-cyclohexane]-4-one?
(4aR,7aS)-spiro[3,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazine-2,1'-cyclohexane]-4-one has a molecular weight of 209.29 g/mol, XLogP of 1.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-spiro[3,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazine-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 12581843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).