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

C21H12O2 — CID 101416325

IUPAC7-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
SMILESO=c1ccc2c(ccc3ccc4ccc5ccccc5c4c32)o1
InChIInChI=1S/C21H12O2/c22-19-12-10-17-18(23-19)11-9-15-8-7-14-6-5-13-3-1-2-4-16(13)20(14)21(15)17/h1-12H
InChIKeyNDWFLBWOAABHIE-UHFFFAOYSA-N
MW296.33 g/mol
LogP5.25
Rot. Bonds

About 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

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 (PubChem CID 101416325) has the molecular formula C21H12O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID101416325
Molecular FormulaC21H12O2
Molecular Weight296.33 g/mol
Exact Mass296.08
IUPAC Name7-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
SMILESO=c1ccc2c(ccc3ccc4ccc5ccccc5c4c32)o1
InChIInChI=1S/C21H12O2/c22-19-12-10-17-18(23-19)11-9-15-8-7-14-6-5-13-3-1-2-4-16(13)20(14)21(15)17/h1-12H
InChIKeyNDWFLBWOAABHIE-UHFFFAOYSA-N
XLogP5.25
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.33
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
CID 178088617
chromen-2-one;copper
CID 175033656
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
naphtho[1,2-c]chromen-5-one
CID 102526290
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
CID 175559318
CID 175559318
chromen-2-one;1,4-dioxine
CID 175414540
12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-amine
CID 176729847
dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8931831
4,9-dioxapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),13,15,17,19-heptaene-3,5,8,10-tetrone
CID 90856878
10-methoxyphenanthro[3,4-g]chromen-12-one
CID 101416332
9-fluorobenzo[a]xanthen-12-one
CID 135193713

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1ccc2c(ccc3ccc4ccc5ccccc5c4c32)o1.
What is the InChIKey of 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?
The InChIKey is NDWFLBWOAABHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12O2/c22-19-12-10-17-18(23-19)11-9-15-8-7-14-6-5-13-3-1-2-4-16(13)20(14)21(15)17/h1-12H.
What are the key properties of 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?
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 has a molecular weight of 296.33 g/mol, XLogP of 5.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101416325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).