3,5-dioxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,9,11(19),12,14,16-octaen-4-one

C17H8O3 — CID 139608551

IUPAC3,5-dioxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,9,11(19),12,14,16-octaen-4-one
SMILESO=c1oc2cc3ccc4cccc5ccc(c2o1)c3c45
InChIInChI=1S/C17H8O3/c18-17-19-13-8-11-5-4-9-2-1-3-10-6-7-12(16(13)20-17)15(11)14(9)10/h1-8H
InChIKeyBGRCPKRSSJLTQW-UHFFFAOYSA-N
MW260.25 g/mol
LogP4.28
Rot. Bonds

About 3,5-dioxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,9,11(19),12,14,16-octaen-4-one

3,5-dioxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,9,11(19),12,14,16-octaen-4-one (PubChem CID 139608551) has the molecular formula C17H8O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3,5-dioxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,9,11(19),12,14,16-octaen-4-one.

Molecular Properties

Compound Name3,5-dioxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,9,11(19),12,14,16-octaen-4-one
PubChem CID139608551
Molecular FormulaC17H8O3
Molecular Weight260.25 g/mol
Exact Mass260.05
IUPAC Name3,5-dioxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,9,11(19),12,14,16-octaen-4-one
SMILESO=c1oc2cc3ccc4cccc5ccc(c2o1)c3c45
InChIInChI=1S/C17H8O3/c18-17-19-13-8-11-5-4-9-2-1-3-10-6-7-12(16(13)20-17)15(11)14(9)10/h1-8H
InChIKeyBGRCPKRSSJLTQW-UHFFFAOYSA-N
XLogP4.28
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,5-dioxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,9,11(19),12,14,16-octaen-4-one with MolForge

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Related Compounds

3,8-dioxapentacyclo[12.6.2.02,9.011,21.018,22]docosa-1(21),2(9),5,10,12,14(22),15,17,19-nonaene-4,7-dione
CID 142705506
2,10-di(pyren-2-yl)chromeno[2,3-a]xanthene-8,14-dione
CID 170440775
hexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-3-one
CID 23692
6-tert-butyl-3-oxahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
CID 155929972
tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-one
CID 139077179
16-oxaheptacyclo[15.12.0.02,15.03,12.04,9.018,27.019,24]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18(27),19,21,23,25,28-tetradecaene
CID 118131021
4-fluoropyrene
CID 15263498
hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
CID 172997689
2-pyren-1-yl-1-benzofuran
CID 59390386
1-pyren-4-ylpyrene
CID 71343129
1-phosphorosopyrene
CID 153323865
1,8-di(pyren-1-yl)pyrene
CID 58915622

Frequently Asked Questions

What is the IUPAC name of 3,5-dioxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,9,11(19),12,14,16-octaen-4-one?
The IUPAC name of 3,5-dioxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,9,11(19),12,14,16-octaen-4-one (CID 139608551) is 3,5-dioxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,9,11(19),12,14,16-octaen-4-one.
What is the SMILES notation for 3,5-dioxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,9,11(19),12,14,16-octaen-4-one?
The canonical SMILES for 3,5-dioxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,9,11(19),12,14,16-octaen-4-one is O=c1oc2cc3ccc4cccc5ccc(c2o1)c3c45.
What is the InChIKey of 3,5-dioxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,9,11(19),12,14,16-octaen-4-one?
The InChIKey is BGRCPKRSSJLTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8O3/c18-17-19-13-8-11-5-4-9-2-1-3-10-6-7-12(16(13)20-17)15(11)14(9)10/h1-8H.
What are the key properties of 3,5-dioxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,9,11(19),12,14,16-octaen-4-one?
3,5-dioxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,9,11(19),12,14,16-octaen-4-one has a molecular weight of 260.25 g/mol, XLogP of 4.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,9,11(19),12,14,16-octaen-4-one is sourced from PubChem (CID 139608551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).