1a,2a,3,6,6a,7a-hexahydronaphtho[2,3-b]oxirene-2,7-dione

C10H10O3 — CID 130028036

IUPAC1a,2a,3,6,6a,7a-hexahydronaphtho[2,3-b]oxirene-2,7-dione
SMILESO=C1C2CC=CCC2C(=O)C2OC12
InChIInChI=1S/C10H10O3/c11-7-5-3-1-2-4-6(5)8(12)10-9(7)13-10/h1-2,5-6,9-10H,3-4H2
InChIKeyRONZMAUAUJUHOB-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.49
Rot. Bonds

About 1a,2a,3,6,6a,7a-hexahydronaphtho[2,3-b]oxirene-2,7-dione

1a,2a,3,6,6a,7a-hexahydronaphtho[2,3-b]oxirene-2,7-dione (PubChem CID 130028036) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 1a,2a,3,6,6a,7a-hexahydronaphtho[2,3-b]oxirene-2,7-dione.

Molecular Properties

Compound Name1a,2a,3,6,6a,7a-hexahydronaphtho[2,3-b]oxirene-2,7-dione
PubChem CID130028036
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name1a,2a,3,6,6a,7a-hexahydronaphtho[2,3-b]oxirene-2,7-dione
SMILESO=C1C2CC=CCC2C(=O)C2OC12
InChIInChI=1S/C10H10O3/c11-7-5-3-1-2-4-6(5)8(12)10-9(7)13-10/h1-2,5-6,9-10H,3-4H2
InChIKeyRONZMAUAUJUHOB-UHFFFAOYSA-N
XLogP0.49
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 92976092
(4aS,9aS)-1,4,4a,9a-tetrahydroanthracene-9,10-dione
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2,3,4a,5,8,8a-hexahydrophthalazine-1,4-dione
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(4aS,8aR)-4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,3-dione
CID 102399169
(1R,2S,4S,6R,8R,9R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione
CID 124712829
(1S,2R,4R,6R,8R,9R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione
CID 99644679
(1R,14S,19R,32S)-3,6,9,12,21,24,27,30-octaoxatricyclo[30.4.0.014,19]hexatriaconta-16,34-diene-2,13,20,31-tetrone
CID 102183445
4a,5,8,8a-tetrahydroisochromene-1,4-dione
CID 142226215
2-ethenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 14094558
(6Z,12S,14R)-pentacyclo[7.5.1.02,12.04,11.010,14]pentadec-6-ene-3,15-dione
CID 135038227
spiro[3a,4,7,7a-tetrahydro-2-benzofuran-3,2'-oxirane]-1-one
CID 163557476

Frequently Asked Questions

What is the IUPAC name of 1a,2a,3,6,6a,7a-hexahydronaphtho[2,3-b]oxirene-2,7-dione?
The IUPAC name of 1a,2a,3,6,6a,7a-hexahydronaphtho[2,3-b]oxirene-2,7-dione (CID 130028036) is 1a,2a,3,6,6a,7a-hexahydronaphtho[2,3-b]oxirene-2,7-dione.
What is the SMILES notation for 1a,2a,3,6,6a,7a-hexahydronaphtho[2,3-b]oxirene-2,7-dione?
The canonical SMILES for 1a,2a,3,6,6a,7a-hexahydronaphtho[2,3-b]oxirene-2,7-dione is O=C1C2CC=CCC2C(=O)C2OC12.
What is the InChIKey of 1a,2a,3,6,6a,7a-hexahydronaphtho[2,3-b]oxirene-2,7-dione?
The InChIKey is RONZMAUAUJUHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c11-7-5-3-1-2-4-6(5)8(12)10-9(7)13-10/h1-2,5-6,9-10H,3-4H2.
What are the key properties of 1a,2a,3,6,6a,7a-hexahydronaphtho[2,3-b]oxirene-2,7-dione?
1a,2a,3,6,6a,7a-hexahydronaphtho[2,3-b]oxirene-2,7-dione has a molecular weight of 178.19 g/mol, XLogP of 0.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1a,2a,3,6,6a,7a-hexahydronaphtho[2,3-b]oxirene-2,7-dione is sourced from PubChem (CID 130028036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).