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

C15H22O4 — CID 5459247

IUPAC(1R,2R,6S)-5-hydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
SMILESCC1C(=O)C[C@]23CC(=O)OC[C@@]1(C)C2(O)CC[C@H]3C
InChIInChI=1S/C15H22O4/c1-9-4-5-15(18)13(3)8-19-12(17)7-14(9,15)6-11(16)10(13)2/h9-10,18H,4-8H2,1-3H3/t9-,10?,13-,14-,15?/m1/s1
InChIKeyJPVXKJWKUYJFIJ-OHZUZTNLSA-N
MW266.34 g/mol
LogP1.70
Rot. Bonds

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

(1R,2R,6S)-5-hydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione (PubChem CID 5459247) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1R,2R,6S)-5-hydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione.

Molecular Properties

Compound Name(1R,2R,6S)-5-hydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
PubChem CID5459247
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1R,2R,6S)-5-hydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
SMILESCC1C(=O)C[C@]23CC(=O)OC[C@@]1(C)C2(O)CC[C@H]3C
InChIInChI=1S/C15H22O4/c1-9-4-5-15(18)13(3)8-19-12(17)7-14(9,15)6-11(16)10(13)2/h9-10,18H,4-8H2,1-3H3/t9-,10?,13-,14-,15?/m1/s1
InChIKeyJPVXKJWKUYJFIJ-OHZUZTNLSA-N
XLogP1.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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,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,4S,5S,13S)-2,4,5-trihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
CID 11109292
(1R,10R)-4-hydroxy-4,5,5,10-tetramethyl-7-oxatricyclo[4.3.3.01,6]dodecane-3,8-dione
CID 166448826
(3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carbaldehyde
CID 122382716
(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
methyl (3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carboxylate
CID 132535726
trans-(2R,3R)-3-hydroxy-2,3,4,4-tetramethylcyclohexan-1-one
CID 130993027
(3aS,4R,7aR)-7a-hydroxy-3a,4-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one
CID 25214033
(1R,6S,7S,8S,10R,11S,13R)-7,8,11-trihydroxy-6,7,13-trimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one
CID 100963906
(1S,2R,5S,6S,9R,10S,13R)-5,9,13-trihydroxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-11-one
CID 101111337
(3R,4S)-4-hydroxy-3,4-dimethyloxolan-2-one
CID 10820550

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S)-5-hydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione?
The IUPAC name of (1R,2R,6S)-5-hydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione (CID 5459247) is (1R,2R,6S)-5-hydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione.
What is the SMILES notation for (1R,2R,6S)-5-hydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione?
The canonical SMILES for (1R,2R,6S)-5-hydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione is CC1C(=O)C[C@]23CC(=O)OC[C@@]1(C)C2(O)CC[C@H]3C.
What is the InChIKey of (1R,2R,6S)-5-hydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione?
The InChIKey is JPVXKJWKUYJFIJ-OHZUZTNLSA-N. The full InChI is InChI=1S/C15H22O4/c1-9-4-5-15(18)13(3)8-19-12(17)7-14(9,15)6-11(16)10(13)2/h9-10,18H,4-8H2,1-3H3/t9-,10?,13-,14-,15?/m1/s1.
What are the key properties of (1R,2R,6S)-5-hydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione?
(1R,2R,6S)-5-hydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione has a molecular weight of 266.34 g/mol, XLogP of 1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S)-5-hydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione is sourced from PubChem (CID 5459247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).