17-methylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-12-one

C22H14O — CID 156787709

IUPAC17-methylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-12-one
SMILESCc1ccc2c3c(ccc2c1)C=C1C(=Cc2ccccc21)C3=O
InChIInChI=1S/C22H14O/c1-13-6-9-18-15(10-13)7-8-16-12-19-17-5-3-2-4-14(17)11-20(19)22(23)21(16)18/h2-12H,1H3
InChIKeyLDAVNEYSJNWLQH-UHFFFAOYSA-N
MW294.35 g/mol
LogP5.28
Rot. Bonds

About 17-methylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-12-one

17-methylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-12-one (PubChem CID 156787709) has the molecular formula C22H14O and a molecular weight of 294.35 g/mol. Its IUPAC name is 17-methylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-12-one.

Molecular Properties

Compound Name17-methylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-12-one
PubChem CID156787709
Molecular FormulaC22H14O
Molecular Weight294.35 g/mol
Exact Mass294.10
IUPAC Name17-methylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-12-one
SMILESCc1ccc2c3c(ccc2c1)C=C1C(=Cc2ccccc21)C3=O
InChIInChI=1S/C22H14O/c1-13-6-9-18-15(10-13)7-8-16-12-19-17-5-3-2-4-14(17)11-20(19)22(23)21(16)18/h2-12H,1H3
InChIKeyLDAVNEYSJNWLQH-UHFFFAOYSA-N
XLogP5.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.35
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 17-methylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-12-one with MolForge

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Related Compounds

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lithium;hydride;2-methylnaphthalene
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Frequently Asked Questions

What is the IUPAC name of 17-methylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-12-one?
The IUPAC name of 17-methylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-12-one (CID 156787709) is 17-methylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-12-one.
What is the SMILES notation for 17-methylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-12-one?
The canonical SMILES for 17-methylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-12-one is Cc1ccc2c3c(ccc2c1)C=C1C(=Cc2ccccc21)C3=O.
What is the InChIKey of 17-methylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-12-one?
The InChIKey is LDAVNEYSJNWLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O/c1-13-6-9-18-15(10-13)7-8-16-12-19-17-5-3-2-4-14(17)11-20(19)22(23)21(16)18/h2-12H,1H3.
What are the key properties of 17-methylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-12-one?
17-methylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-12-one has a molecular weight of 294.35 g/mol, XLogP of 5.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-12-one is sourced from PubChem (CID 156787709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).