(1R,2S,4S,5S,13S)-2,4,5-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione

C15H22O6 — CID 11109292

IUPAC(1R,2S,4S,5S,13S)-2,4,5-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
SMILESC[C@@H]1C(=O)C[C@]23CC(=O)OCC1(C)[C@@]2(O)[C@@H](O)C[C@]3(C)O
InChIInChI=1S/C15H22O6/c1-8-9(16)4-14-6-11(18)21-7-12(8,2)15(14,20)10(17)5-13(14,3)19/h8,10,17,19-20H,4-7H2,1-3H3/t8-,10+,12?,13+,14-,15+/m1/s1
InChIKeyXQYONIHCFMDHHO-NWWCKGRLSA-N
MW298.33 g/mol
LogP-0.22
Rot. Bonds

About (1R,2S,4S,5S,13S)-2,4,5-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione

(1R,2S,4S,5S,13S)-2,4,5-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione (PubChem CID 11109292) has the molecular formula C15H22O6 and a molecular weight of 298.33 g/mol. Its IUPAC name is (1R,2S,4S,5S,13S)-2,4,5-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione.

Molecular Properties

Compound Name(1R,2S,4S,5S,13S)-2,4,5-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
PubChem CID11109292
Molecular FormulaC15H22O6
Molecular Weight298.33 g/mol
Exact Mass298.14
IUPAC Name(1R,2S,4S,5S,13S)-2,4,5-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
SMILESC[C@@H]1C(=O)C[C@]23CC(=O)OCC1(C)[C@@]2(O)[C@@H](O)C[C@]3(C)O
InChIInChI=1S/C15H22O6/c1-8-9(16)4-14-6-11(18)21-7-12(8,2)15(14,20)10(17)5-13(14,3)19/h8,10,17,19-20H,4-7H2,1-3H3/t8-,10+,12?,13+,14-,15+/m1/s1
InChIKeyXQYONIHCFMDHHO-NWWCKGRLSA-N
XLogP-0.22
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2S,4S,5S,13S)-2,4,5-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione with MolForge

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Related Compounds

(1R,2R,4S,5R,6S,13R)-4,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
CID 177397625
(1R,2S,3R,5R,6S,13S)-3,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
CID 15974475
(1R,2R,6S)-5-hydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
CID 5459247
(1S,6S,7S,8R,10S,11R,13S)-8,11-dihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one
CID 162861618
(7R,9S)-7,9-dimethyl-2-oxaspiro[4.5]decan-3-one
CID 141026930
(3R,4S)-4-hydroxy-3,4-dimethyloxolan-2-one
CID 10820550
(3R)-3-hydroxy-5-oxooxolane-3-carboxylic acid
CID 45084685
(1S,5R,8S,9R)-9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione
CID 163076264
(1S,4R,5S)-5-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 23309992
trans-(2R,3R)-3-hydroxy-2,3,4,4-tetramethylcyclohexan-1-one
CID 130993027
(1R)-5-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 156682460
(1R,4R,5S)-5-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 7140164

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5S,13S)-2,4,5-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione?
The IUPAC name of (1R,2S,4S,5S,13S)-2,4,5-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione (CID 11109292) is (1R,2S,4S,5S,13S)-2,4,5-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione.
What is the SMILES notation for (1R,2S,4S,5S,13S)-2,4,5-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione?
The canonical SMILES for (1R,2S,4S,5S,13S)-2,4,5-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione is C[C@@H]1C(=O)C[C@]23CC(=O)OCC1(C)[C@@]2(O)[C@@H](O)C[C@]3(C)O.
What is the InChIKey of (1R,2S,4S,5S,13S)-2,4,5-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione?
The InChIKey is XQYONIHCFMDHHO-NWWCKGRLSA-N. The full InChI is InChI=1S/C15H22O6/c1-8-9(16)4-14-6-11(18)21-7-12(8,2)15(14,20)10(17)5-13(14,3)19/h8,10,17,19-20H,4-7H2,1-3H3/t8-,10+,12?,13+,14-,15+/m1/s1.
What are the key properties of (1R,2S,4S,5S,13S)-2,4,5-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione?
(1R,2S,4S,5S,13S)-2,4,5-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione has a molecular weight of 298.33 g/mol, XLogP of -0.22, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5S,13S)-2,4,5-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione is sourced from PubChem (CID 11109292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).