pentacyclo[9.2.2.13,9.02,10.04,8]hexadeca-2(10),12-diene-5,7-dione

C16H16O2 — CID 90482695

IUPACpentacyclo[9.2.2.13,9.02,10.04,8]hexadeca-2(10),12-diene-5,7-dione
SMILESO=C1CC(=O)C2C3CC(C4=C3C3C=CC4CC3)C12
InChIInChI=1S/C16H16O2/c17-11-6-12(18)16-10-5-9(15(11)16)13-7-1-2-8(4-3-7)14(10)13/h1-2,7-10,15-16H,3-6H2
InChIKeyMWAKZAVUDIMQLS-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.30
Rot. Bonds

About pentacyclo[9.2.2.13,9.02,10.04,8]hexadeca-2(10),12-diene-5,7-dione

pentacyclo[9.2.2.13,9.02,10.04,8]hexadeca-2(10),12-diene-5,7-dione (PubChem CID 90482695) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is pentacyclo[9.2.2.13,9.02,10.04,8]hexadeca-2(10),12-diene-5,7-dione.

Molecular Properties

Compound Namepentacyclo[9.2.2.13,9.02,10.04,8]hexadeca-2(10),12-diene-5,7-dione
PubChem CID90482695
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Namepentacyclo[9.2.2.13,9.02,10.04,8]hexadeca-2(10),12-diene-5,7-dione
SMILESO=C1CC(=O)C2C3CC(C4=C3C3C=CC4CC3)C12
InChIInChI=1S/C16H16O2/c17-11-6-12(18)16-10-5-9(15(11)16)13-7-1-2-8(4-3-7)14(10)13/h1-2,7-10,15-16H,3-6H2
InChIKeyMWAKZAVUDIMQLS-UHFFFAOYSA-N
XLogP2.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentacyclo[9.2.2.13,9.02,10.04,8]hexadeca-2(10),12-diene-5,7-dione?
The IUPAC name of pentacyclo[9.2.2.13,9.02,10.04,8]hexadeca-2(10),12-diene-5,7-dione (CID 90482695) is pentacyclo[9.2.2.13,9.02,10.04,8]hexadeca-2(10),12-diene-5,7-dione.
What is the SMILES notation for pentacyclo[9.2.2.13,9.02,10.04,8]hexadeca-2(10),12-diene-5,7-dione?
The canonical SMILES for pentacyclo[9.2.2.13,9.02,10.04,8]hexadeca-2(10),12-diene-5,7-dione is O=C1CC(=O)C2C3CC(C4=C3C3C=CC4CC3)C12.
What is the InChIKey of pentacyclo[9.2.2.13,9.02,10.04,8]hexadeca-2(10),12-diene-5,7-dione?
The InChIKey is MWAKZAVUDIMQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2/c17-11-6-12(18)16-10-5-9(15(11)16)13-7-1-2-8(4-3-7)14(10)13/h1-2,7-10,15-16H,3-6H2.
What are the key properties of pentacyclo[9.2.2.13,9.02,10.04,8]hexadeca-2(10),12-diene-5,7-dione?
pentacyclo[9.2.2.13,9.02,10.04,8]hexadeca-2(10),12-diene-5,7-dione has a molecular weight of 240.30 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[9.2.2.13,9.02,10.04,8]hexadeca-2(10),12-diene-5,7-dione is sourced from PubChem (CID 90482695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).