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

C14H18O3 — CID 10998935

IUPAC(1R,5S,7R)-9-methoxy-5,7-dimethyltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
SMILESCOC1=C[C@@]2(C)C[C@]3(C)CCC[C@]3(C1=O)C2=O
InChIInChI=1S/C14H18O3/c1-12-7-9(17-3)10(15)14(11(12)16)6-4-5-13(14,2)8-12/h7H,4-6,8H2,1-3H3/t12-,13-,14-/m0/s1
InChIKeyMVNPRBQWWPOHBN-IHRRRGAJSA-N
MW234.29 g/mol
LogP2.26
Rot. Bonds1

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

(1R,5S,7R)-9-methoxy-5,7-dimethyltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione (PubChem CID 10998935) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (1R,5S,7R)-9-methoxy-5,7-dimethyltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione.

Molecular Properties

Compound Name(1R,5S,7R)-9-methoxy-5,7-dimethyltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
PubChem CID10998935
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(1R,5S,7R)-9-methoxy-5,7-dimethyltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
SMILESCOC1=C[C@@]2(C)C[C@]3(C)CCC[C@]3(C1=O)C2=O
InChIInChI=1S/C14H18O3/c1-12-7-9(17-3)10(15)14(11(12)16)6-4-5-13(14,2)8-12/h7H,4-6,8H2,1-3H3/t12-,13-,14-/m0/s1
InChIKeyMVNPRBQWWPOHBN-IHRRRGAJSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,5S,7R)-9-methoxy-5,7-dimethyltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione with MolForge

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Related Compounds

(3R,3aS,7aR)-6-methoxy-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one
CID 51003021
(3aR,6aR)-2-ethoxy-5,5-dimethyl-3a,4,6,6a-tetrahydropentalen-1-one
CID 101274662
9-Methoxy-1,2,6-trimethyltricyclo[5.3.1.02,6]undec-9-ene-8,11-dione
CID 162416553
(1R,2S,5S,7S)-9-methoxy-2,6,6-trimethyltricyclo[5.4.0.01,5]undec-9-ene-8,11-dione
CID 10911887
(1R,5S,8R)-4-methoxy-8-methyltricyclo[3.3.3.01,5]undec-3-en-2-one
CID 14682393
(1R,5S,7R)-9-methoxytricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 101711954
[(1S,2R,5R,7S)-2,6,6,8-tetramethyl-10,11-dioxo-9-tricyclo[5.3.1.01,5]undec-8-enyl] acetate
CID 101977009
(1R,2S,7R)-9-methoxy-1-methyltricyclo[5.3.1.02,6]undec-9-ene-8,11-dione
CID 102067607
(1R,7R)-9-methoxy-6,6,10-trimethyltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione
CID 102120764

Frequently Asked Questions

What is the IUPAC name of (1R,5S,7R)-9-methoxy-5,7-dimethyltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione?
The IUPAC name of (1R,5S,7R)-9-methoxy-5,7-dimethyltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione (CID 10998935) is (1R,5S,7R)-9-methoxy-5,7-dimethyltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione.
What is the SMILES notation for (1R,5S,7R)-9-methoxy-5,7-dimethyltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione?
The canonical SMILES for (1R,5S,7R)-9-methoxy-5,7-dimethyltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione is COC1=C[C@@]2(C)C[C@]3(C)CCC[C@]3(C1=O)C2=O.
What is the InChIKey of (1R,5S,7R)-9-methoxy-5,7-dimethyltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione?
The InChIKey is MVNPRBQWWPOHBN-IHRRRGAJSA-N. The full InChI is InChI=1S/C14H18O3/c1-12-7-9(17-3)10(15)14(11(12)16)6-4-5-13(14,2)8-12/h7H,4-6,8H2,1-3H3/t12-,13-,14-/m0/s1.
What are the key properties of (1R,5S,7R)-9-methoxy-5,7-dimethyltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione?
(1R,5S,7R)-9-methoxy-5,7-dimethyltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione has a molecular weight of 234.29 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7R)-9-methoxy-5,7-dimethyltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione is sourced from PubChem (CID 10998935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).