(1R,2S,3R,5R,6S,13S)-3,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione

C15H22O5 — CID 15974475

IUPAC(1R,2S,3R,5R,6S,13S)-3,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
SMILESC[C@@H]1[C@H](O)C[C@@]2(O)[C@]13CC(=O)OC[C@]2(C)[C@H](C)C(=O)C3
InChIInChI=1S/C15H22O5/c1-8-10(16)4-14-6-12(18)20-7-13(8,3)15(14,19)5-11(17)9(14)2/h8-9,11,17,19H,4-7H2,1-3H3/t8-,9-,11-,13-,14-,15+/m1/s1
InChIKeyMKQPKFZOEVLBFT-IKZBRSCGSA-N
MW282.34 g/mol
LogP0.67
Rot. Bonds

About (1R,2S,3R,5R,6S,13S)-3,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione

(1R,2S,3R,5R,6S,13S)-3,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione (PubChem CID 15974475) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (1R,2S,3R,5R,6S,13S)-3,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione.

Molecular Properties

Compound Name(1R,2S,3R,5R,6S,13S)-3,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
PubChem CID15974475
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(1R,2S,3R,5R,6S,13S)-3,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
SMILESC[C@@H]1[C@H](O)C[C@@]2(O)[C@]13CC(=O)OC[C@]2(C)[C@H](C)C(=O)C3
InChIInChI=1S/C15H22O5/c1-8-10(16)4-14-6-12(18)20-7-13(8,3)15(14,19)5-11(17)9(14)2/h8-9,11,17,19H,4-7H2,1-3H3/t8-,9-,11-,13-,14-,15+/m1/s1
InChIKeyMKQPKFZOEVLBFT-IKZBRSCGSA-N
XLogP0.67
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2S,3R,5R,6S,13S)-3,5-dihydroxy-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,6S)-5-hydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
CID 5459247
(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
(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
(1R,2R,5S,7S,12S,13R,14R)-12-hydroxy-5-methoxy-2,13,14-trimethyl-4,10-dioxatetracyclo[5.3.3.12,5.01,7]tetradecan-9-one
CID 162951159
(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
(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
(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
1,2,2,3,6,6-hexamethylpiperidin-4-one
CID 14811802
trans-(2R,3R)-3-hydroxy-2,3,4,4-tetramethylcyclohexan-1-one
CID 130993027
4-(4-hydroxyphenyl)-4-methyloxolan-2-one
CID 105445803

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R,6S,13S)-3,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione?
The IUPAC name of (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) is (1R,2S,3R,5R,6S,13S)-3,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione.
What is the SMILES notation for (1R,2S,3R,5R,6S,13S)-3,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione?
The canonical SMILES for (1R,2S,3R,5R,6S,13S)-3,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione is C[C@@H]1[C@H](O)C[C@@]2(O)[C@]13CC(=O)OC[C@]2(C)[C@H](C)C(=O)C3.
What is the InChIKey of (1R,2S,3R,5R,6S,13S)-3,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione?
The InChIKey is MKQPKFZOEVLBFT-IKZBRSCGSA-N. The full InChI is InChI=1S/C15H22O5/c1-8-10(16)4-14-6-12(18)20-7-13(8,3)15(14,19)5-11(17)9(14)2/h8-9,11,17,19H,4-7H2,1-3H3/t8-,9-,11-,13-,14-,15+/m1/s1.
What are the key properties of (1R,2S,3R,5R,6S,13S)-3,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione?
(1R,2S,3R,5R,6S,13S)-3,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione has a molecular weight of 282.34 g/mol, XLogP of 0.67, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R,6S,13S)-3,5-dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione is sourced from PubChem (CID 15974475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).