pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),14(19),20-trien-12-one

C21H26O — CID 123395620

IUPACpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),14(19),20-trien-12-one
SMILESO=C1c2c(ccc3c2CCCC3)C2CC3CCCCC3CC12
InChIInChI=1S/C21H26O/c22-21-19-12-15-7-2-1-6-14(15)11-18(19)17-10-9-13-5-3-4-8-16(13)20(17)21/h9-10,14-15,18-19H,1-8,11-12H2
InChIKeyYLXFTRIXTUJLOT-UHFFFAOYSA-N
MW294.44 g/mol
LogP5.06
Rot. Bonds

About pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),14(19),20-trien-12-one

pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),14(19),20-trien-12-one (PubChem CID 123395620) has the molecular formula C21H26O and a molecular weight of 294.44 g/mol. Its IUPAC name is pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),14(19),20-trien-12-one.

Molecular Properties

Compound Namepentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),14(19),20-trien-12-one
PubChem CID123395620
Molecular FormulaC21H26O
Molecular Weight294.44 g/mol
Exact Mass294.20
IUPAC Namepentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),14(19),20-trien-12-one
SMILESO=C1c2c(ccc3c2CCCC3)C2CC3CCCCC3CC12
InChIInChI=1S/C21H26O/c22-21-19-12-15-7-2-1-6-14(15)11-18(19)17-10-9-13-5-3-4-8-16(13)20(17)21/h9-10,14-15,18-19H,1-8,11-12H2
InChIKeyYLXFTRIXTUJLOT-UHFFFAOYSA-N
XLogP5.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.44
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3,6,7,8,9-hexahydrocyclopenta[a]naphthalen-1-one
CID 640563
(3R)-2,3,6,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-amine
CID 130721895
(8S)-bicyclo[6.1.0]nonan-2-one
CID 90487048
4-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 142874323
1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol;sulfane
CID 134611635
bicyclo[13.1.0]hexadecan-2-one
CID 543951
(4S)-3,4,7,8,9,10-hexahydro-2H-benzo[h]chromen-4-amine
CID 129373275
4-oxatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),7-triene-3,5-dione
CID 101490338
1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrocyclopenta[b]naphthalen-3-one
CID 58165389
(4R)-3,4,7,8,9,10-hexahydro-2H-benzo[h]chromen-4-amine;hydrochloride
CID 171252431
pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-14,16,18-trien-12-one
CID 155216285
12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaen-14-ol
CID 118444981

Frequently Asked Questions

What is the IUPAC name of pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),14(19),20-trien-12-one?
The IUPAC name of pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),14(19),20-trien-12-one (CID 123395620) is pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),14(19),20-trien-12-one.
What is the SMILES notation for pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),14(19),20-trien-12-one?
The canonical SMILES for pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),14(19),20-trien-12-one is O=C1c2c(ccc3c2CCCC3)C2CC3CCCCC3CC12.
What is the InChIKey of pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),14(19),20-trien-12-one?
The InChIKey is YLXFTRIXTUJLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O/c22-21-19-12-15-7-2-1-6-14(15)11-18(19)17-10-9-13-5-3-4-8-16(13)20(17)21/h9-10,14-15,18-19H,1-8,11-12H2.
What are the key properties of pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),14(19),20-trien-12-one?
pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),14(19),20-trien-12-one has a molecular weight of 294.44 g/mol, XLogP of 5.06, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),14(19),20-trien-12-one is sourced from PubChem (CID 123395620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).