3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene

C18H12O — CID 27062

IUPAC3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene
SMILESc1ccc2c(c1)-c1ccc3ccccc3c1C1OC21
InChIInChI=1S/C18H12O/c1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-18(19-17)16(12)14/h1-10,17-18H
InChIKeyVYYARLZUMSKDPQ-UHFFFAOYSA-N
MW244.29 g/mol
LogP4.63
Rot. Bonds

About 3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene

3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene (PubChem CID 27062) has the molecular formula C18H12O and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene.

Molecular Properties

Compound Name3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene
PubChem CID27062
Molecular FormulaC18H12O
Molecular Weight244.29 g/mol
Exact Mass244.09
IUPAC Name3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene
SMILESc1ccc2c(c1)-c1ccc3ccccc3c1C1OC21
InChIInChI=1S/C18H12O/c1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-18(19-17)16(12)14/h1-10,17-18H
InChIKeyVYYARLZUMSKDPQ-UHFFFAOYSA-N
XLogP4.63
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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8b,9a-Dihydropyreno(4,5-b)oxirene
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Edmba
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1a,11b-Dihydro-11-methylbenz(a)anthra(5,6-b)oxirene
CID 14388
Benzo(c)phenanthrene 5,6-oxide
CID 124722
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9-Anthryloxirane
CID 43720

Frequently Asked Questions

What is the IUPAC name of 3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene?
The IUPAC name of 3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene (CID 27062) is 3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene.
What is the SMILES notation for 3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene?
The canonical SMILES for 3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene is c1ccc2c(c1)-c1ccc3ccccc3c1C1OC21.
What is the InChIKey of 3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene?
The InChIKey is VYYARLZUMSKDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O/c1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-18(19-17)16(12)14/h1-10,17-18H.
What are the key properties of 3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene?
3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene has a molecular weight of 244.29 g/mol, XLogP of 4.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene is sourced from PubChem (CID 27062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).