(5R)-4-methoxy-6,6-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate

C12H15O3- — CID 135014228

IUPAC(5R)-4-methoxy-6,6-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate
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/p-1/t10-/m1/s1
InChIKeyXPNNHAYLKXZCNS-SNVBAGLBSA-M
MW207.25 g/mol
LogP1.15
Rot. Bonds1

About (5R)-4-methoxy-6,6-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate

(5R)-4-methoxy-6,6-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate (PubChem CID 135014228) has the molecular formula C12H15O3- and a molecular weight of 207.25 g/mol. Its IUPAC name is (5R)-4-methoxy-6,6-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate.

Molecular Properties

Compound Name(5R)-4-methoxy-6,6-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate
PubChem CID135014228
Molecular FormulaC12H15O3-
Molecular Weight207.25 g/mol
Exact Mass207.10
IUPAC Name(5R)-4-methoxy-6,6-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate
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/p-1/t10-/m1/s1
InChIKeyXPNNHAYLKXZCNS-SNVBAGLBSA-M
XLogP1.15
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5R)-4-methoxy-6,6-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate with MolForge

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Launch Full Analysis

Related Compounds

(5R)-4-methoxy-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 135013794
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
(1R)-4-methoxy-8,8-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione
CID 135039759
(5R)-4-methoxy-6,6-dimethylbicyclo[3.3.1]non-3-ene-2,9-dione
CID 135039790
2-Methoxy-8,8-dimethyl-4-oxobicyclo[3.3.1]nona-1(9),2-dien-9-olate
CID 135039808
(1S,5R)-4-methoxy-8,8-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 138981963
(1S,5R,7R)-4-methoxy-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 139090901
(5R)-4-methoxy-8-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]-5,7,8-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 164674159
7-Methoxy-5,5-dimethyl-3,4,4a,6-tetrahydronaphthalen-2-one
CID 69432006
(5E)-5-methoxy-1-methyl-1,2,3,8,9,10-hexahydrobenzo[8]annulene-4,7-dione
CID 10933414
(1R,5S,7S)-4-methoxy-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 16732341

Frequently Asked Questions

What is the IUPAC name of (5R)-4-methoxy-6,6-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate?
The IUPAC name of (5R)-4-methoxy-6,6-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate (CID 135014228) is (5R)-4-methoxy-6,6-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate.
What is the SMILES notation for (5R)-4-methoxy-6,6-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate?
The canonical SMILES for (5R)-4-methoxy-6,6-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate is COC1=CC([O-])=C2CCC(C)(C)[C@H]1C2=O.
What is the InChIKey of (5R)-4-methoxy-6,6-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate?
The InChIKey is XPNNHAYLKXZCNS-SNVBAGLBSA-M. 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/p-1/t10-/m1/s1.
What are the key properties of (5R)-4-methoxy-6,6-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate?
(5R)-4-methoxy-6,6-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate has a molecular weight of 207.25 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-methoxy-6,6-dimethyl-9-oxobicyclo[3.3.1]nona-1,3-dien-2-olate is sourced from PubChem (CID 135014228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).