4,13-dioxaheptacyclo[14.6.6.02,15.03,8.09,14.017,22.023,28]octacosa-2,6,8,10,14,17(22),19,23,25,27-decaene-5,12,18,21-tetrone

C26H12O6 — CID 132916040

IUPAC4,13-dioxaheptacyclo[14.6.6.02,15.03,8.09,14.017,22.023,28]octacosa-2,6,8,10,14,17(22),19,23,25,27-decaene-5,12,18,21-tetrone
SMILESO=C1C=CC(=O)C2=C1C1c3ccccc3C2c2c1c1oc(=O)ccc1c1ccc(=O)oc21
InChIInChI=1S/C26H12O6/c27-15-7-8-16(28)22-20-12-4-2-1-3-11(12)19(21(15)22)23-24(20)26-14(6-10-18(30)32-26)13-5-9-17(29)31-25(13)23/h1-10,19-20H
InChIKeyJOKWRCMSRPHPJE-UHFFFAOYSA-N
MW420.38 g/mol
LogP3.49
Rot. Bonds

About 4,13-dioxaheptacyclo[14.6.6.02,15.03,8.09,14.017,22.023,28]octacosa-2,6,8,10,14,17(22),19,23,25,27-decaene-5,12,18,21-tetrone

4,13-dioxaheptacyclo[14.6.6.02,15.03,8.09,14.017,22.023,28]octacosa-2,6,8,10,14,17(22),19,23,25,27-decaene-5,12,18,21-tetrone (PubChem CID 132916040) has the molecular formula C26H12O6 and a molecular weight of 420.38 g/mol. Its IUPAC name is 4,13-dioxaheptacyclo[14.6.6.02,15.03,8.09,14.017,22.023,28]octacosa-2,6,8,10,14,17(22),19,23,25,27-decaene-5,12,18,21-tetrone.

Molecular Properties

Compound Name4,13-dioxaheptacyclo[14.6.6.02,15.03,8.09,14.017,22.023,28]octacosa-2,6,8,10,14,17(22),19,23,25,27-decaene-5,12,18,21-tetrone
PubChem CID132916040
Molecular FormulaC26H12O6
Molecular Weight420.38 g/mol
Exact Mass420.06
IUPAC Name4,13-dioxaheptacyclo[14.6.6.02,15.03,8.09,14.017,22.023,28]octacosa-2,6,8,10,14,17(22),19,23,25,27-decaene-5,12,18,21-tetrone
SMILESO=C1C=CC(=O)C2=C1C1c3ccccc3C2c2c1c1oc(=O)ccc1c1ccc(=O)oc21
InChIInChI=1S/C26H12O6/c27-15-7-8-16(28)22-20-12-4-2-1-3-11(12)19(21(15)22)23-24(20)26-14(6-10-18(30)32-26)13-5-9-17(29)31-25(13)23/h1-10,19-20H
InChIKeyJOKWRCMSRPHPJE-UHFFFAOYSA-N
XLogP3.49
TPSA94.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,13-dioxaheptacyclo[14.6.6.02,15.03,8.09,14.017,22.023,28]octacosa-2,6,8,10,14,17(22),19,23,25,27-decaene-5,12,18,21-tetrone with MolForge

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Related Compounds

nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),4(13),6,8,10,17,19,21,23,25,27,29,31,33-tetradecaene-3,14-dione
CID 139088210
heptadecacyclo[22.14.6.65,20.69,16.628,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34.039,44.045,50.051,56.057,62]dohexaconta-2(23),4(21),6(19),8(17),10,12,14,25(38),27(36),29,31,33,39,41,43,45,47,49,51,53,55,57,59,61-tetracosaene-3,7,18,22,26,37-hexone
CID 72809601
6-hydroxy-2-oxobenzo[h]chromene-5-carboxylic acid
CID 11448226
[1]benzofuro[7,6-h]chromen-8-one
CID 57357836
4-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaene-3,6-dione
CID 102426757
tetradecacyclo[26.6.6.64,11.616,23.02,27.03,12.05,10.013,26.015,24.017,22.029,34.035,40.041,46.047,52]dopentaconta-2,5,7,9,12,15(24),17,19,21,26,29,31,33,35,37,39,41,43,45,47,49,51-docosaene-14,25-dione
CID 3286933
(10R)-10-(2-methoxyphenyl)-4-methyl-9,10-dihydropyrano[2,3-f]chromene-2,8-dione
CID 97046015
9-hydroxy-4-oxa-6-thiahexacyclo[9.6.6.02,10.03,7.012,17.018,23]tricosa-2(10),3(7),8,12,14,16,18,20,22-nonaen-5-one
CID 43845235
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
4,5-dimethylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaene-3,6-dione
CID 102426755
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
15-amino-9-hydroxy-4,12-dioxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),6,9,14-pentaen-5-one
CID 176507312

Frequently Asked Questions

What is the IUPAC name of 4,13-dioxaheptacyclo[14.6.6.02,15.03,8.09,14.017,22.023,28]octacosa-2,6,8,10,14,17(22),19,23,25,27-decaene-5,12,18,21-tetrone?
The IUPAC name of 4,13-dioxaheptacyclo[14.6.6.02,15.03,8.09,14.017,22.023,28]octacosa-2,6,8,10,14,17(22),19,23,25,27-decaene-5,12,18,21-tetrone (CID 132916040) is 4,13-dioxaheptacyclo[14.6.6.02,15.03,8.09,14.017,22.023,28]octacosa-2,6,8,10,14,17(22),19,23,25,27-decaene-5,12,18,21-tetrone.
What is the SMILES notation for 4,13-dioxaheptacyclo[14.6.6.02,15.03,8.09,14.017,22.023,28]octacosa-2,6,8,10,14,17(22),19,23,25,27-decaene-5,12,18,21-tetrone?
The canonical SMILES for 4,13-dioxaheptacyclo[14.6.6.02,15.03,8.09,14.017,22.023,28]octacosa-2,6,8,10,14,17(22),19,23,25,27-decaene-5,12,18,21-tetrone is O=C1C=CC(=O)C2=C1C1c3ccccc3C2c2c1c1oc(=O)ccc1c1ccc(=O)oc21.
What is the InChIKey of 4,13-dioxaheptacyclo[14.6.6.02,15.03,8.09,14.017,22.023,28]octacosa-2,6,8,10,14,17(22),19,23,25,27-decaene-5,12,18,21-tetrone?
The InChIKey is JOKWRCMSRPHPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12O6/c27-15-7-8-16(28)22-20-12-4-2-1-3-11(12)19(21(15)22)23-24(20)26-14(6-10-18(30)32-26)13-5-9-17(29)31-25(13)23/h1-10,19-20H.
What are the key properties of 4,13-dioxaheptacyclo[14.6.6.02,15.03,8.09,14.017,22.023,28]octacosa-2,6,8,10,14,17(22),19,23,25,27-decaene-5,12,18,21-tetrone?
4,13-dioxaheptacyclo[14.6.6.02,15.03,8.09,14.017,22.023,28]octacosa-2,6,8,10,14,17(22),19,23,25,27-decaene-5,12,18,21-tetrone has a molecular weight of 420.38 g/mol, XLogP of 3.49, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,13-dioxaheptacyclo[14.6.6.02,15.03,8.09,14.017,22.023,28]octacosa-2,6,8,10,14,17(22),19,23,25,27-decaene-5,12,18,21-tetrone is sourced from PubChem (CID 132916040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).