(1R,5S,10R)-5-(methoxymethyl)-4,5,10-trimethyl-7-oxatricyclo[4.3.3.01,6]dodecane-3,8-dione

C16H24O4 — CID 166448830

IUPAC(1R,5S,10R)-5-(methoxymethyl)-4,5,10-trimethyl-7-oxatricyclo[4.3.3.01,6]dodecane-3,8-dione
SMILESCOC[C@]1(C)C(C)C(=O)C[C@]23CC(=O)OC21CC[C@H]3C
InChIInChI=1S/C16H24O4/c1-10-5-6-16-14(3,9-19-4)11(2)12(17)7-15(10,16)8-13(18)20-16/h10-11H,5-9H2,1-4H3/t10-,11?,14-,15-,16?/m1/s1
InChIKeyBOXVZRQRXTYNDW-VPLCKUOPSA-N
MW280.36 g/mol
LogP2.35
Rot. Bonds2

About (1R,5S,10R)-5-(methoxymethyl)-4,5,10-trimethyl-7-oxatricyclo[4.3.3.01,6]dodecane-3,8-dione

(1R,5S,10R)-5-(methoxymethyl)-4,5,10-trimethyl-7-oxatricyclo[4.3.3.01,6]dodecane-3,8-dione (PubChem CID 166448830) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (1R,5S,10R)-5-(methoxymethyl)-4,5,10-trimethyl-7-oxatricyclo[4.3.3.01,6]dodecane-3,8-dione.

Molecular Properties

Compound Name(1R,5S,10R)-5-(methoxymethyl)-4,5,10-trimethyl-7-oxatricyclo[4.3.3.01,6]dodecane-3,8-dione
PubChem CID166448830
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(1R,5S,10R)-5-(methoxymethyl)-4,5,10-trimethyl-7-oxatricyclo[4.3.3.01,6]dodecane-3,8-dione
SMILESCOC[C@]1(C)C(C)C(=O)C[C@]23CC(=O)OC21CC[C@H]3C
InChIInChI=1S/C16H24O4/c1-10-5-6-16-14(3,9-19-4)11(2)12(17)7-15(10,16)8-13(18)20-16/h10-11H,5-9H2,1-4H3/t10-,11?,14-,15-,16?/m1/s1
InChIKeyBOXVZRQRXTYNDW-VPLCKUOPSA-N
XLogP2.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,10R)-5-(methoxymethyl)-4,5,10-trimethyl-7-oxatricyclo[4.3.3.01,6]dodecane-3,8-dione?
The IUPAC name of (1R,5S,10R)-5-(methoxymethyl)-4,5,10-trimethyl-7-oxatricyclo[4.3.3.01,6]dodecane-3,8-dione (CID 166448830) is (1R,5S,10R)-5-(methoxymethyl)-4,5,10-trimethyl-7-oxatricyclo[4.3.3.01,6]dodecane-3,8-dione.
What is the SMILES notation for (1R,5S,10R)-5-(methoxymethyl)-4,5,10-trimethyl-7-oxatricyclo[4.3.3.01,6]dodecane-3,8-dione?
The canonical SMILES for (1R,5S,10R)-5-(methoxymethyl)-4,5,10-trimethyl-7-oxatricyclo[4.3.3.01,6]dodecane-3,8-dione is COC[C@]1(C)C(C)C(=O)C[C@]23CC(=O)OC21CC[C@H]3C.
What is the InChIKey of (1R,5S,10R)-5-(methoxymethyl)-4,5,10-trimethyl-7-oxatricyclo[4.3.3.01,6]dodecane-3,8-dione?
The InChIKey is BOXVZRQRXTYNDW-VPLCKUOPSA-N. The full InChI is InChI=1S/C16H24O4/c1-10-5-6-16-14(3,9-19-4)11(2)12(17)7-15(10,16)8-13(18)20-16/h10-11H,5-9H2,1-4H3/t10-,11?,14-,15-,16?/m1/s1.
What are the key properties of (1R,5S,10R)-5-(methoxymethyl)-4,5,10-trimethyl-7-oxatricyclo[4.3.3.01,6]dodecane-3,8-dione?
(1R,5S,10R)-5-(methoxymethyl)-4,5,10-trimethyl-7-oxatricyclo[4.3.3.01,6]dodecane-3,8-dione has a molecular weight of 280.36 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,10R)-5-(methoxymethyl)-4,5,10-trimethyl-7-oxatricyclo[4.3.3.01,6]dodecane-3,8-dione is sourced from PubChem (CID 166448830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).