2-oxapentacyclo[8.7.1.01,3.06,18.011,16]octadeca-6(18),7,9,11,13,15-hexaen-17-one

C17H12O2 — CID 11448020

IUPAC2-oxapentacyclo[8.7.1.01,3.06,18.011,16]octadeca-6(18),7,9,11,13,15-hexaen-17-one
SMILESO=C1c2ccccc2-c2cccc3c2C12OC2CC3
InChIInChI=1S/C17H12O2/c18-16-13-6-2-1-5-11(13)12-7-3-4-10-8-9-14-17(16,19-14)15(10)12/h1-7,14H,8-9H2
InChIKeySHUBPFOLLAINNA-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.09
Rot. Bonds

About 2-oxapentacyclo[8.7.1.01,3.06,18.011,16]octadeca-6(18),7,9,11,13,15-hexaen-17-one

2-oxapentacyclo[8.7.1.01,3.06,18.011,16]octadeca-6(18),7,9,11,13,15-hexaen-17-one (PubChem CID 11448020) has the molecular formula C17H12O2 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-oxapentacyclo[8.7.1.01,3.06,18.011,16]octadeca-6(18),7,9,11,13,15-hexaen-17-one.

Molecular Properties

Compound Name2-oxapentacyclo[8.7.1.01,3.06,18.011,16]octadeca-6(18),7,9,11,13,15-hexaen-17-one
PubChem CID11448020
Molecular FormulaC17H12O2
Molecular Weight248.28 g/mol
Exact Mass248.08
IUPAC Name2-oxapentacyclo[8.7.1.01,3.06,18.011,16]octadeca-6(18),7,9,11,13,15-hexaen-17-one
SMILESO=C1c2ccccc2-c2cccc3c2C12OC2CC3
InChIInChI=1S/C17H12O2/c18-16-13-6-2-1-5-11(13)12-7-3-4-10-8-9-14-17(16,19-14)15(10)12/h1-7,14H,8-9H2
InChIKeySHUBPFOLLAINNA-UHFFFAOYSA-N
XLogP3.09
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.09
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

(2S,3'R)-3'-cyclohexylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 11139739
3'-phenylspiro[indene-2,2'-oxirane]-1,3-dione
CID 3142214
(2R)-1-oxo-3,4-dihydro-2H-naphthalene-2-carbaldehyde
CID 98051177
3-(chloromethyl)spiro[oxirane-2,10'-phenanthrene]-9'-one
CID 101474171
2,5-dimethylspiro[2,5-dihydropyran-6,2'-indene]-1',3'-dione
CID 568829
(3R,8S)-tricyclo[9.4.0.03,8]pentadeca-1(15),11,13-trien-2-one
CID 169445455
2-(cyclohexylmethylidene)-3,4-dihydronaphthalen-1-one
CID 2732714
2,10b-dihydro-1H-aceanthrylen-6-one
CID 176639548
3-(iodomethyl)-4,5-dihydro-3H-2-benzoxepin-1-one
CID 11012087
(1S,3aS,6aR)-5-cyclopentyl-1-(2,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 6555233
(2R)-2-hydroxy-2-methyl-3,4-dihydronaphthalen-1-one
CID 14120941
2-(2,3-dihydro-1H-inden-1-yl)-2-methyl-3H-inden-1-one
CID 11737107

Frequently Asked Questions

What is the IUPAC name of 2-oxapentacyclo[8.7.1.01,3.06,18.011,16]octadeca-6(18),7,9,11,13,15-hexaen-17-one?
The IUPAC name of 2-oxapentacyclo[8.7.1.01,3.06,18.011,16]octadeca-6(18),7,9,11,13,15-hexaen-17-one (CID 11448020) is 2-oxapentacyclo[8.7.1.01,3.06,18.011,16]octadeca-6(18),7,9,11,13,15-hexaen-17-one.
What is the SMILES notation for 2-oxapentacyclo[8.7.1.01,3.06,18.011,16]octadeca-6(18),7,9,11,13,15-hexaen-17-one?
The canonical SMILES for 2-oxapentacyclo[8.7.1.01,3.06,18.011,16]octadeca-6(18),7,9,11,13,15-hexaen-17-one is O=C1c2ccccc2-c2cccc3c2C12OC2CC3.
What is the InChIKey of 2-oxapentacyclo[8.7.1.01,3.06,18.011,16]octadeca-6(18),7,9,11,13,15-hexaen-17-one?
The InChIKey is SHUBPFOLLAINNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O2/c18-16-13-6-2-1-5-11(13)12-7-3-4-10-8-9-14-17(16,19-14)15(10)12/h1-7,14H,8-9H2.
What are the key properties of 2-oxapentacyclo[8.7.1.01,3.06,18.011,16]octadeca-6(18),7,9,11,13,15-hexaen-17-one?
2-oxapentacyclo[8.7.1.01,3.06,18.011,16]octadeca-6(18),7,9,11,13,15-hexaen-17-one has a molecular weight of 248.28 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxapentacyclo[8.7.1.01,3.06,18.011,16]octadeca-6(18),7,9,11,13,15-hexaen-17-one is sourced from PubChem (CID 11448020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).