1a,3,4,4a,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-2-one

C10H14O2 — CID 548904

IUPAC1a,3,4,4a,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-2-one
SMILESO=C1CCC2CCCCC23OC13
InChIInChI=1S/C10H14O2/c11-8-5-4-7-3-1-2-6-10(7)9(8)12-10/h7,9H,1-6H2
InChIKeyJVMSASFPATYJOI-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.68
Rot. Bonds

About 1a,3,4,4a,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-2-one

1a,3,4,4a,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-2-one (PubChem CID 548904) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 1a,3,4,4a,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-2-one.

Molecular Properties

Compound Name1a,3,4,4a,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-2-one
PubChem CID548904
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name1a,3,4,4a,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-2-one
SMILESO=C1CCC2CCCCC23OC13
InChIInChI=1S/C10H14O2/c11-8-5-4-7-3-1-2-6-10(7)9(8)12-10/h7,9H,1-6H2
InChIKeyJVMSASFPATYJOI-UHFFFAOYSA-N
XLogP1.68
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1S,10R)-spiro[12,13-dioxatricyclo[8.2.1.01,6]tridecane-11,4'-cyclohexa-2,5-diene]-1',9-dione
CID 101157260
(2aS,5aS,9aR)-3,4,5,5a,6,7,8,9-octahydro-2aH-naphtho[8a,1-b]oxet-2-one
CID 101413436
(1R,6S,8R)-12-oxatricyclo[6.3.1.01,6]dodecan-9-one
CID 11819643
1-cyclooctadec-8-en-1-yl-18-oxabicyclo[15.1.0]octadecane
CID 173352851
1a,2,4,4a,5,6,7,8-octahydrooxireno[2,3-d]isochromene
CID 86668656
(8aR)-1a,2,4,4a,5,6,7,8-octahydrooxireno[2,3-d]isochromene
CID 87058026
(1S,5S)-5-methyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 12628084
tricyclo[6.3.1.01,6]dodecan-9-one
CID 130036870
(11aS)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-5-one
CID 135038985
(4aS,6aR,7aS,10aS,11aR,11bR)-7a,11b-dimethyl-1,2,3,4,4a,5,6,6a,7,9,10,10a,11,11a-tetradecahydrocyclopenta[b]phenanthren-8-one
CID 122676879
(1S,6R,7S)-13-oxatricyclo[5.4.2.01,6]tridecane-5,12-dione
CID 146166125
(4aR,8aS)-6-oxo-1,2,3,4,5,7,8,8a-octahydronaphthalene-4a-carboxylic acid
CID 12571488

Frequently Asked Questions

What is the IUPAC name of 1a,3,4,4a,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-2-one?
The IUPAC name of 1a,3,4,4a,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-2-one (CID 548904) is 1a,3,4,4a,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-2-one.
What is the SMILES notation for 1a,3,4,4a,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-2-one?
The canonical SMILES for 1a,3,4,4a,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-2-one is O=C1CCC2CCCCC23OC13.
What is the InChIKey of 1a,3,4,4a,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-2-one?
The InChIKey is JVMSASFPATYJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c11-8-5-4-7-3-1-2-6-10(7)9(8)12-10/h7,9H,1-6H2.
What are the key properties of 1a,3,4,4a,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-2-one?
1a,3,4,4a,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1a,3,4,4a,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-2-one is sourced from PubChem (CID 548904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).