9-hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one

C12H16O3 — CID 135039809

IUPAC9-hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one
SMILESCOC1=CC(=O)C2CCC(C)(C)C1=C2O
InChIInChI=1S/C12H16O3/c1-12(2)5-4-7-8(13)6-9(15-3)10(12)11(7)14/h6-7,14H,4-5H2,1-3H3
InChIKeyXMLIUJQKCSVLMK-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.35
Rot. Bonds1

About 9-hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one

9-hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one (PubChem CID 135039809) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 9-hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one.

Molecular Properties

Compound Name9-hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one
PubChem CID135039809
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name9-hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one
SMILESCOC1=CC(=O)C2CCC(C)(C)C1=C2O
InChIInChI=1S/C12H16O3/c1-12(2)5-4-7-8(13)6-9(15-3)10(12)11(7)14/h6-7,14H,4-5H2,1-3H3
InChIKeyXMLIUJQKCSVLMK-UHFFFAOYSA-N
XLogP2.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-Hydroxy-8-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropyl)chromene-2,5-dione
CID 166636302
4-Methoxy-8,8-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate
CID 135013988
(5S)-2-methoxy-6,6-dimethyl-4-oxobicyclo[3.3.1]nona-1(9),2-dien-9-olate
CID 135013990
(5R)-4-methoxy-6,6-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate
CID 135014228
2-Methoxy-8,8-dimethyl-4-oxobicyclo[3.3.1]nona-1(9),2-dien-9-olate
CID 135039808
9-Hydroxy-4-methoxy-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]nona-3,5(9)-dien-2-one
CID 70299414
7-Methoxy-4-methyl-2,3,4,5-tetrahydroinden-1-one
CID 141318141
8-Methyl-6-propyl-2,3,5,6-tetrahydrochromen-4-one
CID 166655525
8-Methoxy-4a-methyl-3,4,5,6-tetrahydronaphthalen-2-one
CID 10104038
(5E)-5-methoxy-1-methyl-1,2,3,8,9,10-hexahydrobenzo[8]annulene-4,7-dione
CID 10933414
(11S)-7-methoxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6-triene-4,5-dione
CID 56950547
(4aS)-1-(methoxymethyl)-4a,6,6-trimethyl-4,5-dihydro-3H-naphthalen-2-one
CID 101150668

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one?
The IUPAC name of 9-hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one (CID 135039809) is 9-hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one.
What is the SMILES notation for 9-hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one?
The canonical SMILES for 9-hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one is COC1=CC(=O)C2CCC(C)(C)C1=C2O.
What is the InChIKey of 9-hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one?
The InChIKey is XMLIUJQKCSVLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-12(2)5-4-7-8(13)6-9(15-3)10(12)11(7)14/h6-7,14H,4-5H2,1-3H3.
What are the key properties of 9-hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one?
9-hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one has a molecular weight of 208.26 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one is sourced from PubChem (CID 135039809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).