(5R)-2-hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-1,3-dien-9-one

C12H16O3 — CID 135014229

IUPAC(5R)-2-hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-1,3-dien-9-one
SMILESCOC1=CC(O)=C2CCC(C)(C)[C@H]1C2=O
InChIInChI=1S/C12H16O3/c1-12(2)5-4-7-8(13)6-9(15-3)10(12)11(7)14/h6,10,13H,4-5H2,1-3H3/t10-/m1/s1
InChIKeyXPNNHAYLKXZCNS-SNVBAGLBSA-N
MW208.26 g/mol
LogP2.35
Rot. Bonds1

About (5R)-2-hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-1,3-dien-9-one

(5R)-2-hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-1,3-dien-9-one (PubChem CID 135014229) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (5R)-2-hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-1,3-dien-9-one.

Molecular Properties

Compound Name(5R)-2-hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-1,3-dien-9-one
PubChem CID135014229
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(5R)-2-hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-1,3-dien-9-one
SMILESCOC1=CC(O)=C2CCC(C)(C)[C@H]1C2=O
InChIInChI=1S/C12H16O3/c1-12(2)5-4-7-8(13)6-9(15-3)10(12)11(7)14/h6,10,13H,4-5H2,1-3H3/t10-/m1/s1
InChIKeyXPNNHAYLKXZCNS-SNVBAGLBSA-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

Analyze (5R)-2-hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-1,3-dien-9-one with MolForge

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Launch Full Analysis

Related Compounds

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
4-Hydroxy-6-methyl-3-[3-(2,2,6-trimethylcyclohexyl)propanoyl]pyran-2-one
CID 54731889
7-Methoxy-5,5-dimethyl-3,4,4a,6-tetrahydronaphthalen-2-one
CID 69432006
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
3-Hydroxy-5-methoxy-4,6,6-tris(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one
CID 170261483
(1S,5S,7S)-4-methoxy-6,6-dimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 16732799
2-Hydroxy-4-methoxy-8,8-dimethylbicyclo[3.3.1]nona-1,3-dien-9-one
CID 135013989
(1S)-9-hydroxy-4-methoxy-8,8-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one
CID 135013991
9-Hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-3,5(9)-dien-2-one
CID 135039809

Frequently Asked Questions

What is the IUPAC name of (5R)-2-hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-1,3-dien-9-one?
The IUPAC name of (5R)-2-hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-1,3-dien-9-one (CID 135014229) is (5R)-2-hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-1,3-dien-9-one.
What is the SMILES notation for (5R)-2-hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-1,3-dien-9-one?
The canonical SMILES for (5R)-2-hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-1,3-dien-9-one is COC1=CC(O)=C2CCC(C)(C)[C@H]1C2=O.
What is the InChIKey of (5R)-2-hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-1,3-dien-9-one?
The InChIKey is XPNNHAYLKXZCNS-SNVBAGLBSA-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/h6,10,13H,4-5H2,1-3H3/t10-/m1/s1.
What are the key properties of (5R)-2-hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-1,3-dien-9-one?
(5R)-2-hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-1,3-dien-9-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 (5R)-2-hydroxy-4-methoxy-6,6-dimethylbicyclo[3.3.1]nona-1,3-dien-9-one is sourced from PubChem (CID 135014229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).