(1S,2R,4R,5R,6R,10R,13R)-4,5,10,13-tetrahydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione

C15H22O7 — CID 11174466

IUPAC(1S,2R,4R,5R,6R,10R,13R)-4,5,10,13-tetrahydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
SMILESC[C@@H]1C[C@@H](O)[C@@]2(O)[C@@]13CC(=O)[C@](C)(O)[C@]2(C)COC(=O)[C@@H]3O
InChIInChI=1S/C15H22O7/c1-7-4-8(16)15(21)12(2)6-22-11(19)10(18)14(7,15)5-9(17)13(12,3)20/h7-8,10,16,18,20-21H,4-6H2,1-3H3/t7-,8-,10+,12+,13+,14+,15+/m1/s1
InChIKeyZEUNGNSKSPFREL-SOCMYRBGSA-N
MW314.33 g/mol
LogP-1.25
Rot. Bonds

About (1S,2R,4R,5R,6R,10R,13R)-4,5,10,13-tetrahydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione

(1S,2R,4R,5R,6R,10R,13R)-4,5,10,13-tetrahydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione (PubChem CID 11174466) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is (1S,2R,4R,5R,6R,10R,13R)-4,5,10,13-tetrahydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione.

Molecular Properties

Compound Name(1S,2R,4R,5R,6R,10R,13R)-4,5,10,13-tetrahydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
PubChem CID11174466
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name(1S,2R,4R,5R,6R,10R,13R)-4,5,10,13-tetrahydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
SMILESC[C@@H]1C[C@@H](O)[C@@]2(O)[C@@]13CC(=O)[C@](C)(O)[C@]2(C)COC(=O)[C@@H]3O
InChIInChI=1S/C15H22O7/c1-7-4-8(16)15(21)12(2)6-22-11(19)10(18)14(7,15)5-9(17)13(12,3)20/h7-8,10,16,18,20-21H,4-6H2,1-3H3/t7-,8-,10+,12+,13+,14+,15+/m1/s1
InChIKeyZEUNGNSKSPFREL-SOCMYRBGSA-N
XLogP-1.25
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1S,2R,4R,5R,6R,10R,13R)-4,5,10,13-tetrahydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione with MolForge

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Related Compounds

(1S,4R,5S,9R,11R,13S,14S)-4,13-dihydroxy-4,5,14-trimethyl-7,10-dioxatetracyclo[9.2.1.01,9.05,13]tetradecane-3,8-dione
CID 101021290
(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
(1S,2R,4S,6R,9R,10R,14S,15R)-10,15-dihydroxy-2,14-dimethyl-5,8,12-trioxapentacyclo[7.6.1.01,6.04,15.010,14]hexadecane-7,11-dione
CID 44542226
(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
(3R,4S)-4-hydroxy-3,4-dimethyloxolan-2-one
CID 10820550
5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione
CID 15600080
3-hydroxy-4,4-bis(hydroxymethyl)oxolan-2-one
CID 11137448
(1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7-trihydroxy-11-(methoxymethoxy)-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione
CID 57342062
(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
(3R)-3-hydroxy-4,4-bis(trideuteriomethyl)oxolan-2-one
CID 71751460
(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,4R)-3-hydroxy-3,4-dimethyloxolan-2-one
CID 97303838

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5R,6R,10R,13R)-4,5,10,13-tetrahydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione?
The IUPAC name of (1S,2R,4R,5R,6R,10R,13R)-4,5,10,13-tetrahydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione (CID 11174466) is (1S,2R,4R,5R,6R,10R,13R)-4,5,10,13-tetrahydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione.
What is the SMILES notation for (1S,2R,4R,5R,6R,10R,13R)-4,5,10,13-tetrahydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione?
The canonical SMILES for (1S,2R,4R,5R,6R,10R,13R)-4,5,10,13-tetrahydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione is C[C@@H]1C[C@@H](O)[C@@]2(O)[C@@]13CC(=O)[C@](C)(O)[C@]2(C)COC(=O)[C@@H]3O.
What is the InChIKey of (1S,2R,4R,5R,6R,10R,13R)-4,5,10,13-tetrahydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione?
The InChIKey is ZEUNGNSKSPFREL-SOCMYRBGSA-N. The full InChI is InChI=1S/C15H22O7/c1-7-4-8(16)15(21)12(2)6-22-11(19)10(18)14(7,15)5-9(17)13(12,3)20/h7-8,10,16,18,20-21H,4-6H2,1-3H3/t7-,8-,10+,12+,13+,14+,15+/m1/s1.
What are the key properties of (1S,2R,4R,5R,6R,10R,13R)-4,5,10,13-tetrahydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione?
(1S,2R,4R,5R,6R,10R,13R)-4,5,10,13-tetrahydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione has a molecular weight of 314.33 g/mol, XLogP of -1.25, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5R,6R,10R,13R)-4,5,10,13-tetrahydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione is sourced from PubChem (CID 11174466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).