(1R,7R)-9-methoxy-6,6,10-trimethyltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione

C15H20O3 — CID 102120764

IUPAC(1R,7R)-9-methoxy-6,6,10-trimethyltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione
SMILESCOC1=C(C)[C@@]23CCCC2C(C)(C)[C@@H](C1=O)C3=O
InChIInChI=1S/C15H20O3/c1-8-12(18-4)11(16)10-13(17)15(8)7-5-6-9(15)14(10,2)3/h9-10H,5-7H2,1-4H3/t9?,10-,15-/m0/s1
InChIKeyHEIXXBHIWXNKRG-BMPUHJTCSA-N
MW248.32 g/mol
LogP2.50
Rot. Bonds1

About (1R,7R)-9-methoxy-6,6,10-trimethyltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione

(1R,7R)-9-methoxy-6,6,10-trimethyltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione (PubChem CID 102120764) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1R,7R)-9-methoxy-6,6,10-trimethyltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione.

Molecular Properties

Compound Name(1R,7R)-9-methoxy-6,6,10-trimethyltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione
PubChem CID102120764
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1R,7R)-9-methoxy-6,6,10-trimethyltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione
SMILESCOC1=C(C)[C@@]23CCCC2C(C)(C)[C@@H](C1=O)C3=O
InChIInChI=1S/C15H20O3/c1-8-12(18-4)11(16)10-13(17)15(8)7-5-6-9(15)14(10,2)3/h9-10H,5-7H2,1-4H3/t9?,10-,15-/m0/s1
InChIKeyHEIXXBHIWXNKRG-BMPUHJTCSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,5S,7R)-9-Hydroxy-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 12314345
(1S,2R,5R,7S)-9-hydroxy-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 12314346
(5aR,8aS)-7,7-dimethyl-2,3,5a,6,8,8a-hexahydro-1H-pentaleno[2,1-b]pyran-5-one
CID 11195103
(5aR,8aS)-8a-methyl-2,3,5a,6,7,8-hexahydro-1H-pentaleno[2,1-b]pyran-5-one
CID 101274660
(2R)-9-hydroxy-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 134965113
9-Methoxy-1,2,6-trimethyltricyclo[5.3.1.02,6]undec-9-ene-8,11-dione
CID 162416553
9-Hydroxycedr-8-ene-10,11-dione
CID 12314344
(1S,2R,5S,7S)-9-hydroxy-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 162923014
(1R,6R)-4-methoxy-3,6,9,9-tetramethylbicyclo[4.2.1]non-3-en-2-one
CID 10466127
(1R,6R)-5-methoxy-1,4,9,9-tetramethylbicyclo[4.2.1]non-4-en-3-one
CID 9991120
(1S,5S,8R,9S,11S,12S,14R)-3-methoxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione
CID 10544277
(1R,5S,7R)-9-methoxy-5,7-dimethyltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 10998935

Frequently Asked Questions

What is the IUPAC name of (1R,7R)-9-methoxy-6,6,10-trimethyltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione?
The IUPAC name of (1R,7R)-9-methoxy-6,6,10-trimethyltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione (CID 102120764) is (1R,7R)-9-methoxy-6,6,10-trimethyltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione.
What is the SMILES notation for (1R,7R)-9-methoxy-6,6,10-trimethyltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione?
The canonical SMILES for (1R,7R)-9-methoxy-6,6,10-trimethyltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione is COC1=C(C)[C@@]23CCCC2C(C)(C)[C@@H](C1=O)C3=O.
What is the InChIKey of (1R,7R)-9-methoxy-6,6,10-trimethyltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione?
The InChIKey is HEIXXBHIWXNKRG-BMPUHJTCSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-12(18-4)11(16)10-13(17)15(8)7-5-6-9(15)14(10,2)3/h9-10H,5-7H2,1-4H3/t9?,10-,15-/m0/s1.
What are the key properties of (1R,7R)-9-methoxy-6,6,10-trimethyltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione?
(1R,7R)-9-methoxy-6,6,10-trimethyltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione has a molecular weight of 248.32 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R)-9-methoxy-6,6,10-trimethyltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione is sourced from PubChem (CID 102120764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).