bis(spiro[1a,7b-dihydronaphtho[1,2-b]oxirene-2,2'-oxirane]-3-one);spiro[1a,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,2'-oxirane]-3-one

C33H28O9 — CID 158461637

IUPACbis(spiro[1a,7b-dihydronaphtho[1,2-b]oxirene-2,2'-oxirane]-3-one);spiro[1a,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,2'-oxirane]-3-one
SMILESO=C1C2=C(CCCC2)C2OC2C12CO2.O=C1c2ccccc2C2OC2C12CO2.O=C1c2ccccc2C2OC2C12CO2
InChIInChI=1S/C11H12O3.2C11H8O3/c3*12-9-7-4-2-1-3-6(7)8-10(14-8)11(9)5-13-11/h8,10H,1-5H2;2*1-4,8,10H,5H2
InChIKeyHFGBSOSDIKUMDU-UHFFFAOYSA-N
MW568.58 g/mol
LogP3.16
Rot. Bonds

About bis(spiro[1a,7b-dihydronaphtho[1,2-b]oxirene-2,2'-oxirane]-3-one);spiro[1a,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,2'-oxirane]-3-one

bis(spiro[1a,7b-dihydronaphtho[1,2-b]oxirene-2,2'-oxirane]-3-one);spiro[1a,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,2'-oxirane]-3-one (PubChem CID 158461637) has the molecular formula C33H28O9 and a molecular weight of 568.58 g/mol. Its IUPAC name is bis(spiro[1a,7b-dihydronaphtho[1,2-b]oxirene-2,2'-oxirane]-3-one);spiro[1a,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,2'-oxirane]-3-one.

Molecular Properties

Compound Namebis(spiro[1a,7b-dihydronaphtho[1,2-b]oxirene-2,2'-oxirane]-3-one);spiro[1a,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,2'-oxirane]-3-one
PubChem CID158461637
Molecular FormulaC33H28O9
Molecular Weight568.58 g/mol
Exact Mass568.17
IUPAC Namebis(spiro[1a,7b-dihydronaphtho[1,2-b]oxirene-2,2'-oxirane]-3-one);spiro[1a,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,2'-oxirane]-3-one
SMILESO=C1C2=C(CCCC2)C2OC2C12CO2.O=C1c2ccccc2C2OC2C12CO2.O=C1c2ccccc2C2OC2C12CO2
InChIInChI=1S/C11H12O3.2C11H8O3/c3*12-9-7-4-2-1-3-6(7)8-10(14-8)11(9)5-13-11/h8,10H,1-5H2;2*1-4,8,10H,5H2
InChIKeyHFGBSOSDIKUMDU-UHFFFAOYSA-N
XLogP3.16
TPSA126.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.58
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze bis(spiro[1a,7b-dihydronaphtho[1,2-b]oxirene-2,2'-oxirane]-3-one);spiro[1a,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,2'-oxirane]-3-one with MolForge

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Related Compounds

2-tert-butyltricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7-tetraene-9,11-dione
CID 162498995
1,2,3,4-tetrahydroanthracene-9,10-dione
CID 174898123
spiro[indene-2,2'-oxirane]-1,3-dione
CID 20739732
9-tert-butyl-2,3,4,9-tetrahydro-1H-fluorene
CID 162498935
11-fluoro-6,7,8,9,10,11-hexahydrobenzo[9]annulen-5-one
CID 134861406
(2S,3'R)-3'-cyclohexylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 11139739
3-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 127256723
3-bromo-2,3-dihydroinden-1-one
CID 11745912
1-phenyl-1,2,4,5,6,7,8,9-octahydrocyclopenta[8]annulen-3-one
CID 24975573
2-oxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
CID 72551303
4b,5,10b,11-tetrahydrochrysene-6,12-dione
CID 11265495
anthracene;1,2,3,4-tetrahydroanthracene-9,10-dione
CID 174264154

Frequently Asked Questions

What is the IUPAC name of bis(spiro[1a,7b-dihydronaphtho[1,2-b]oxirene-2,2'-oxirane]-3-one);spiro[1a,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,2'-oxirane]-3-one?
The IUPAC name of bis(spiro[1a,7b-dihydronaphtho[1,2-b]oxirene-2,2'-oxirane]-3-one);spiro[1a,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,2'-oxirane]-3-one (CID 158461637) is bis(spiro[1a,7b-dihydronaphtho[1,2-b]oxirene-2,2'-oxirane]-3-one);spiro[1a,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,2'-oxirane]-3-one.
What is the SMILES notation for bis(spiro[1a,7b-dihydronaphtho[1,2-b]oxirene-2,2'-oxirane]-3-one);spiro[1a,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,2'-oxirane]-3-one?
The canonical SMILES for bis(spiro[1a,7b-dihydronaphtho[1,2-b]oxirene-2,2'-oxirane]-3-one);spiro[1a,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,2'-oxirane]-3-one is O=C1C2=C(CCCC2)C2OC2C12CO2.O=C1c2ccccc2C2OC2C12CO2.O=C1c2ccccc2C2OC2C12CO2.
What is the InChIKey of bis(spiro[1a,7b-dihydronaphtho[1,2-b]oxirene-2,2'-oxirane]-3-one);spiro[1a,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,2'-oxirane]-3-one?
The InChIKey is HFGBSOSDIKUMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3.2C11H8O3/c3*12-9-7-4-2-1-3-6(7)8-10(14-8)11(9)5-13-11/h8,10H,1-5H2;2*1-4,8,10H,5H2.
What are the key properties of bis(spiro[1a,7b-dihydronaphtho[1,2-b]oxirene-2,2'-oxirane]-3-one);spiro[1a,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,2'-oxirane]-3-one?
bis(spiro[1a,7b-dihydronaphtho[1,2-b]oxirene-2,2'-oxirane]-3-one);spiro[1a,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,2'-oxirane]-3-one has a molecular weight of 568.58 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(spiro[1a,7b-dihydronaphtho[1,2-b]oxirene-2,2'-oxirane]-3-one);spiro[1a,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,2'-oxirane]-3-one is sourced from PubChem (CID 158461637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).