6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one

C15H20O3 — CID 74095096

IUPAC6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one
SMILESCC1=CCCC2=CC(OC2=O)C(C)(C)C=CC1O
InChIInChI=1S/C15H20O3/c1-10-5-4-6-11-9-13(18-14(11)17)15(2,3)8-7-12(10)16/h5,7-9,12-13,16H,4,6H2,1-3H3
InChIKeyGZYWRLWUAXQGPX-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.52
Rot. Bonds

About 6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one

6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one (PubChem CID 74095096) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one.

Molecular Properties

Compound Name6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one
PubChem CID74095096
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one
SMILESCC1=CCCC2=CC(OC2=O)C(C)(C)C=CC1O
InChIInChI=1S/C15H20O3/c1-10-5-4-6-11-9-13(18-14(11)17)15(2,3)8-7-12(10)16/h5,7-9,12-13,16H,4,6H2,1-3H3
InChIKeyGZYWRLWUAXQGPX-UHFFFAOYSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one with MolForge

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Related Compounds

(4Z,7Z,10R)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 38362320
(4E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione
CID 135042671
(2E,11E)-2,6,10,10-tetramethylcyclododeca-2,6,7,11-tetraen-1-ol
CID 177466092
(3Z,5R,6Z,8S,9Z,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
CID 6444600
(4E)-7,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione
CID 89460153
(4Z,8Z,12S,13S)-12-(2-hydroxypropan-2-yl)-5,9-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one
CID 10041594
(5S,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]tridec-1(13)-ene-6,12-dione
CID 162923216
(5S,10R)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]tridec-1(13)-ene-6,12-dione
CID 637138
8-hydroxy-4,8a-dimethyl-2,3,3a,6,7,8-hexahydroazulen-1-one
CID 75992859
7-hydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one
CID 75239044
(2E,6E,8R,10E)-8-hydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
CID 139584287
8-hydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
CID 73238363

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one?
The IUPAC name of 6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one (CID 74095096) is 6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one.
What is the SMILES notation for 6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one?
The canonical SMILES for 6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one is CC1=CCCC2=CC(OC2=O)C(C)(C)C=CC1O.
What is the InChIKey of 6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one?
The InChIKey is GZYWRLWUAXQGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-10-5-4-6-11-9-13(18-14(11)17)15(2,3)8-7-12(10)16/h5,7-9,12-13,16H,4,6H2,1-3H3.
What are the key properties of 6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one?
6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one has a molecular weight of 248.32 g/mol, XLogP of 2.52, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-trien-12-one is sourced from PubChem (CID 74095096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).