(1S,5R,8R)-2-methoxy-5,8-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione

C14H20O3 — CID 10537785

IUPAC(1S,5R,8R)-2-methoxy-5,8-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione
SMILESCOC1C(=O)C[C@@]2(C)CC(=O)[C@]3(C)CCC[C@]123
InChIInChI=1S/C14H20O3/c1-12-7-9(15)11(17-3)14(12)6-4-5-13(14,2)10(16)8-12/h11H,4-8H2,1-3H3/t11?,12-,13-,14-/m0/s1
InChIKeyDMUAFMXMKLUCDK-LNIMBWABSA-N
MW236.31 g/mol
LogP2.13
Rot. Bonds1

About (1S,5R,8R)-2-methoxy-5,8-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione

(1S,5R,8R)-2-methoxy-5,8-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione (PubChem CID 10537785) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1S,5R,8R)-2-methoxy-5,8-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione.

Molecular Properties

Compound Name(1S,5R,8R)-2-methoxy-5,8-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione
PubChem CID10537785
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1S,5R,8R)-2-methoxy-5,8-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione
SMILESCOC1C(=O)C[C@@]2(C)CC(=O)[C@]3(C)CCC[C@]123
InChIInChI=1S/C14H20O3/c1-12-7-9(15)11(17-3)14(12)6-4-5-13(14,2)10(16)8-12/h11H,4-8H2,1-3H3/t11?,12-,13-,14-/m0/s1
InChIKeyDMUAFMXMKLUCDK-LNIMBWABSA-N
XLogP2.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,8R)-2-methoxy-5,8-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione?
The IUPAC name of (1S,5R,8R)-2-methoxy-5,8-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione (CID 10537785) is (1S,5R,8R)-2-methoxy-5,8-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione.
What is the SMILES notation for (1S,5R,8R)-2-methoxy-5,8-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione?
The canonical SMILES for (1S,5R,8R)-2-methoxy-5,8-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione is COC1C(=O)C[C@@]2(C)CC(=O)[C@]3(C)CCC[C@]123.
What is the InChIKey of (1S,5R,8R)-2-methoxy-5,8-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione?
The InChIKey is DMUAFMXMKLUCDK-LNIMBWABSA-N. The full InChI is InChI=1S/C14H20O3/c1-12-7-9(15)11(17-3)14(12)6-4-5-13(14,2)10(16)8-12/h11H,4-8H2,1-3H3/t11?,12-,13-,14-/m0/s1.
What are the key properties of (1S,5R,8R)-2-methoxy-5,8-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione?
(1S,5R,8R)-2-methoxy-5,8-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione has a molecular weight of 236.31 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8R)-2-methoxy-5,8-dimethyltricyclo[6.3.0.01,5]undecane-3,7-dione is sourced from PubChem (CID 10537785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).