(4aZ)-9-hydroxy-10,10-dimethyl-6,7,11,12-tetradehydro-2,3,4,9-tetrahydrobenzo[10]annulen-8-one

C16H16O2 — CID 11806752

IUPAC(4aZ)-9-hydroxy-10,10-dimethyl-6,7,11,12-tetradehydro-2,3,4,9-tetrahydrobenzo[10]annulen-8-one
SMILESCC1(C)C#CC2=CCCC/C2=C/C#CC(=O)C1O
InChIInChI=1S/C16H16O2/c1-16(2)11-10-13-7-4-3-6-12(13)8-5-9-14(17)15(16)18/h7-8,15,18H,3-4,6H2,1-2H3/b12-8-
InChIKeyBOMJQGWFHGBRGO-WQLSENKSSA-N
MW240.30 g/mol
LogP2.00
Rot. Bonds

About (4aZ)-9-hydroxy-10,10-dimethyl-6,7,11,12-tetradehydro-2,3,4,9-tetrahydrobenzo[10]annulen-8-one

(4aZ)-9-hydroxy-10,10-dimethyl-6,7,11,12-tetradehydro-2,3,4,9-tetrahydrobenzo[10]annulen-8-one (PubChem CID 11806752) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is (4aZ)-9-hydroxy-10,10-dimethyl-6,7,11,12-tetradehydro-2,3,4,9-tetrahydrobenzo[10]annulen-8-one.

Molecular Properties

Compound Name(4aZ)-9-hydroxy-10,10-dimethyl-6,7,11,12-tetradehydro-2,3,4,9-tetrahydrobenzo[10]annulen-8-one
PubChem CID11806752
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Name(4aZ)-9-hydroxy-10,10-dimethyl-6,7,11,12-tetradehydro-2,3,4,9-tetrahydrobenzo[10]annulen-8-one
SMILESCC1(C)C#CC2=CCCC/C2=C/C#CC(=O)C1O
InChIInChI=1S/C16H16O2/c1-16(2)11-10-13-7-4-3-6-12(13)8-5-9-14(17)15(16)18/h7-8,15,18H,3-4,6H2,1-2H3/b12-8-
InChIKeyBOMJQGWFHGBRGO-WQLSENKSSA-N
XLogP2.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aZ)-9-hydroxy-10,10-dimethyl-6,7,11,12-tetradehydro-2,3,4,9-tetrahydrobenzo[10]annulen-8-one?
The IUPAC name of (4aZ)-9-hydroxy-10,10-dimethyl-6,7,11,12-tetradehydro-2,3,4,9-tetrahydrobenzo[10]annulen-8-one (CID 11806752) is (4aZ)-9-hydroxy-10,10-dimethyl-6,7,11,12-tetradehydro-2,3,4,9-tetrahydrobenzo[10]annulen-8-one.
What is the SMILES notation for (4aZ)-9-hydroxy-10,10-dimethyl-6,7,11,12-tetradehydro-2,3,4,9-tetrahydrobenzo[10]annulen-8-one?
The canonical SMILES for (4aZ)-9-hydroxy-10,10-dimethyl-6,7,11,12-tetradehydro-2,3,4,9-tetrahydrobenzo[10]annulen-8-one is CC1(C)C#CC2=CCCC/C2=C/C#CC(=O)C1O.
What is the InChIKey of (4aZ)-9-hydroxy-10,10-dimethyl-6,7,11,12-tetradehydro-2,3,4,9-tetrahydrobenzo[10]annulen-8-one?
The InChIKey is BOMJQGWFHGBRGO-WQLSENKSSA-N. The full InChI is InChI=1S/C16H16O2/c1-16(2)11-10-13-7-4-3-6-12(13)8-5-9-14(17)15(16)18/h7-8,15,18H,3-4,6H2,1-2H3/b12-8-.
What are the key properties of (4aZ)-9-hydroxy-10,10-dimethyl-6,7,11,12-tetradehydro-2,3,4,9-tetrahydrobenzo[10]annulen-8-one?
(4aZ)-9-hydroxy-10,10-dimethyl-6,7,11,12-tetradehydro-2,3,4,9-tetrahydrobenzo[10]annulen-8-one has a molecular weight of 240.30 g/mol, XLogP of 2.00, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aZ)-9-hydroxy-10,10-dimethyl-6,7,11,12-tetradehydro-2,3,4,9-tetrahydrobenzo[10]annulen-8-one is sourced from PubChem (CID 11806752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).