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

C20H10O4 — CID 142705506

IUPAC3,8-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
SMILESO=c1ccc(=O)oc2c(cc3ccc4cccc5ccc2c3c45)o1
InChIInChI=1S/C20H10O4/c21-16-8-9-17(22)24-20-14-7-6-12-3-1-2-11-4-5-13(10-15(20)23-16)19(14)18(11)12/h1-10H/b9-8-
InChIKeyWIANHGVWOWAQNU-HJWRWDBZSA-N
MW314.30 g/mol
LogP4.21
Rot. Bonds

About 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

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 (PubChem CID 142705506) has the molecular formula C20H10O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,8-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
PubChem CID142705506
Molecular FormulaC20H10O4
Molecular Weight314.30 g/mol
Exact Mass314.06
IUPAC Name3,8-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
SMILESO=c1ccc(=O)oc2c(cc3ccc4cccc5ccc2c3c45)o1
InChIInChI=1S/C20H10O4/c21-16-8-9-17(22)24-20-14-7-6-12-3-1-2-11-4-5-13(10-15(20)23-16)19(14)18(11)12/h1-10H/b9-8-
InChIKeyWIANHGVWOWAQNU-HJWRWDBZSA-N
XLogP4.21
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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CID 139608551
7-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,9,12,15,17,19,21-decaen-6-one
CID 101416325
chromen-2-one;copper
CID 175033656
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
CID 175559318
CID 175559318
5-hydroxychromen-2-one
CID 5318179
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
chromen-2-one;1,4-dioxine
CID 175414540
2,10-di(pyren-2-yl)chromeno[2,3-a]xanthene-8,14-dione
CID 170440775
4-fluoropyrene
CID 15263498
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1ccc(=O)oc2c(cc3ccc4cccc5ccc2c3c45)o1.
What is the InChIKey of 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?
The InChIKey is WIANHGVWOWAQNU-HJWRWDBZSA-N. The full InChI is InChI=1S/C20H10O4/c21-16-8-9-17(22)24-20-14-7-6-12-3-1-2-11-4-5-13(10-15(20)23-16)19(14)18(11)12/h1-10H/b9-8-.
What are the key properties of 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?
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 has a molecular weight of 314.30 g/mol, XLogP of 4.21, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142705506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).