pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-14,16,18-trien-12-one

C21H26O — CID 155216285

IUPACpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-14,16,18-trien-12-one
SMILESO=C1C2CC3CCCCC3CC2C2CCc3ccccc3C12
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/h3-5,8,14-15,17-20H,1-2,6-7,9-12H2
InChIKeyDOUDVHPBQJEABG-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.75
Rot. Bonds

About pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-14,16,18-trien-12-one

pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-14,16,18-trien-12-one (PubChem CID 155216285) 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-14,16,18-trien-12-one.

Molecular Properties

Compound Namepentacyclo[11.8.0.02,11.04,9.014,19]henicosa-14,16,18-trien-12-one
PubChem CID155216285
Molecular FormulaC21H26O
Molecular Weight294.44 g/mol
Exact Mass294.20
IUPAC Namepentacyclo[11.8.0.02,11.04,9.014,19]henicosa-14,16,18-trien-12-one
SMILESO=C1C2CC3CCCCC3CC2C2CCc3ccccc3C12
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/h3-5,8,14-15,17-20H,1-2,6-7,9-12H2
InChIKeyDOUDVHPBQJEABG-UHFFFAOYSA-N
XLogP4.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-14,16,18-trien-12-one?
The IUPAC name of pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-14,16,18-trien-12-one (CID 155216285) is pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-14,16,18-trien-12-one.
What is the SMILES notation for pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-14,16,18-trien-12-one?
The canonical SMILES for pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-14,16,18-trien-12-one is O=C1C2CC3CCCCC3CC2C2CCc3ccccc3C12.
What is the InChIKey of pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-14,16,18-trien-12-one?
The InChIKey is DOUDVHPBQJEABG-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/h3-5,8,14-15,17-20H,1-2,6-7,9-12H2.
What are the key properties of pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-14,16,18-trien-12-one?
pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-14,16,18-trien-12-one has a molecular weight of 294.44 g/mol, XLogP of 4.75, 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-14,16,18-trien-12-one is sourced from PubChem (CID 155216285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).