pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4,6,8,12,16,18,20-heptaen-3-one

C21H18O — CID 100993907

IUPACpentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4,6,8,12,16,18,20-heptaen-3-one
SMILESO=C1c2ccccc2C2CC=C3CCc4ccccc4C3C12
InChIInChI=1S/C21H18O/c22-21-18-8-4-3-7-16(18)17-12-11-14-10-9-13-5-1-2-6-15(13)19(14)20(17)21/h1-8,11,17,19-20H,9-10,12H2
InChIKeyYLFURGTWTYJRGS-UHFFFAOYSA-N
MW286.37 g/mol
LogP4.64
Rot. Bonds

About pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4,6,8,12,16,18,20-heptaen-3-one

pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4,6,8,12,16,18,20-heptaen-3-one (PubChem CID 100993907) has the molecular formula C21H18O and a molecular weight of 286.37 g/mol. Its IUPAC name is pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4,6,8,12,16,18,20-heptaen-3-one.

Molecular Properties

Compound Namepentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4,6,8,12,16,18,20-heptaen-3-one
PubChem CID100993907
Molecular FormulaC21H18O
Molecular Weight286.37 g/mol
Exact Mass286.14
IUPAC Namepentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4,6,8,12,16,18,20-heptaen-3-one
SMILESO=C1c2ccccc2C2CC=C3CCc4ccccc4C3C12
InChIInChI=1S/C21H18O/c22-21-18-8-4-3-7-16(18)17-12-11-14-10-9-13-5-1-2-6-15(13)19(14)20(17)21/h1-8,11,17,19-20H,9-10,12H2
InChIKeyYLFURGTWTYJRGS-UHFFFAOYSA-N
XLogP4.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4,6,8,12,16,18,20-heptaen-3-one with MolForge

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Related Compounds

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CID 10686895
1,2,3,4,4a,9a-hexahydrofluoren-9-one
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(3aS,8bR)-2,3,3a,8b-tetrahydro-1H-cyclopenta[a]inden-4-one
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CID 11265495
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CID 155216285
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tetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13-hexaen-15-one
CID 12669081
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CID 100969181

Frequently Asked Questions

What is the IUPAC name of pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4,6,8,12,16,18,20-heptaen-3-one?
The IUPAC name of pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4,6,8,12,16,18,20-heptaen-3-one (CID 100993907) is pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4,6,8,12,16,18,20-heptaen-3-one.
What is the SMILES notation for pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4,6,8,12,16,18,20-heptaen-3-one?
The canonical SMILES for pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4,6,8,12,16,18,20-heptaen-3-one is O=C1c2ccccc2C2CC=C3CCc4ccccc4C3C12.
What is the InChIKey of pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4,6,8,12,16,18,20-heptaen-3-one?
The InChIKey is YLFURGTWTYJRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O/c22-21-18-8-4-3-7-16(18)17-12-11-14-10-9-13-5-1-2-6-15(13)19(14)20(17)21/h1-8,11,17,19-20H,9-10,12H2.
What are the key properties of pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4,6,8,12,16,18,20-heptaen-3-one?
pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4,6,8,12,16,18,20-heptaen-3-one has a molecular weight of 286.37 g/mol, XLogP of 4.64, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4,6,8,12,16,18,20-heptaen-3-one is sourced from PubChem (CID 100993907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).