(1S,2S,3R,4S,6S,7R,8R,9R,10S,13S)-1-hydroxy-12-oxo-11-oxahexacyclo[5.5.1.02,6.03,10.04,8.09,13]tridecane-10-carboxylic acid

C13H12O5 — CID 129431381

IUPAC(1S,2S,3R,4S,6S,7R,8R,9R,10S,13S)-1-hydroxy-12-oxo-11-oxahexacyclo[5.5.1.02,6.03,10.04,8.09,13]tridecane-10-carboxylic acid
SMILESO=C1O[C@@]2(C(=O)O)[C@@H]3[C@H]4C[C@H]5[C@@H]6[C@@H]4[C@@H]2[C@H]6[C@@]1(O)[C@@H]53
InChIInChI=1S/C13H12O5/c14-10(15)13-7-3-1-2-4-5(3)9(13)8(4)12(17,6(2)7)11(16)18-13/h2-9,17H,1H2,(H,14,15)/t2-,3-,4+,5+,6-,7+,8-,9+,12-,13-/m0/s1
InChIKeyOBFKPXNRZKDWAS-GTOJLPHTSA-N
MW248.23 g/mol
LogP-0.51
Rot. Bonds1

About (1S,2S,3R,4S,6S,7R,8R,9R,10S,13S)-1-hydroxy-12-oxo-11-oxahexacyclo[5.5.1.02,6.03,10.04,8.09,13]tridecane-10-carboxylic acid

(1S,2S,3R,4S,6S,7R,8R,9R,10S,13S)-1-hydroxy-12-oxo-11-oxahexacyclo[5.5.1.02,6.03,10.04,8.09,13]tridecane-10-carboxylic acid (PubChem CID 129431381) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is (1S,2S,3R,4S,6S,7R,8R,9R,10S,13S)-1-hydroxy-12-oxo-11-oxahexacyclo[5.5.1.02,6.03,10.04,8.09,13]tridecane-10-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4S,6S,7R,8R,9R,10S,13S)-1-hydroxy-12-oxo-11-oxahexacyclo[5.5.1.02,6.03,10.04,8.09,13]tridecane-10-carboxylic acid
PubChem CID129431381
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name(1S,2S,3R,4S,6S,7R,8R,9R,10S,13S)-1-hydroxy-12-oxo-11-oxahexacyclo[5.5.1.02,6.03,10.04,8.09,13]tridecane-10-carboxylic acid
SMILESO=C1O[C@@]2(C(=O)O)[C@@H]3[C@H]4C[C@H]5[C@@H]6[C@@H]4[C@@H]2[C@H]6[C@@]1(O)[C@@H]53
InChIInChI=1S/C13H12O5/c14-10(15)13-7-3-1-2-4-5(3)9(13)8(4)12(17,6(2)7)11(16)18-13/h2-9,17H,1H2,(H,14,15)/t2-,3-,4+,5+,6-,7+,8-,9+,12-,13-/m0/s1
InChIKeyOBFKPXNRZKDWAS-GTOJLPHTSA-N
XLogP-0.51
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2S,3R,4S,6S,7R,8R,9R,10S,13S)-1-hydroxy-12-oxo-11-oxahexacyclo[5.5.1.02,6.03,10.04,8.09,13]tridecane-10-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S,6S,7R,8R,9R,10S,13S)-1-hydroxy-12-oxo-11-oxahexacyclo[5.5.1.02,6.03,10.04,8.09,13]tridecane-10-carboxylic acid?
The IUPAC name of (1S,2S,3R,4S,6S,7R,8R,9R,10S,13S)-1-hydroxy-12-oxo-11-oxahexacyclo[5.5.1.02,6.03,10.04,8.09,13]tridecane-10-carboxylic acid (CID 129431381) is (1S,2S,3R,4S,6S,7R,8R,9R,10S,13S)-1-hydroxy-12-oxo-11-oxahexacyclo[5.5.1.02,6.03,10.04,8.09,13]tridecane-10-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4S,6S,7R,8R,9R,10S,13S)-1-hydroxy-12-oxo-11-oxahexacyclo[5.5.1.02,6.03,10.04,8.09,13]tridecane-10-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4S,6S,7R,8R,9R,10S,13S)-1-hydroxy-12-oxo-11-oxahexacyclo[5.5.1.02,6.03,10.04,8.09,13]tridecane-10-carboxylic acid is O=C1O[C@@]2(C(=O)O)[C@@H]3[C@H]4C[C@H]5[C@@H]6[C@@H]4[C@@H]2[C@H]6[C@@]1(O)[C@@H]53.
What is the InChIKey of (1S,2S,3R,4S,6S,7R,8R,9R,10S,13S)-1-hydroxy-12-oxo-11-oxahexacyclo[5.5.1.02,6.03,10.04,8.09,13]tridecane-10-carboxylic acid?
The InChIKey is OBFKPXNRZKDWAS-GTOJLPHTSA-N. The full InChI is InChI=1S/C13H12O5/c14-10(15)13-7-3-1-2-4-5(3)9(13)8(4)12(17,6(2)7)11(16)18-13/h2-9,17H,1H2,(H,14,15)/t2-,3-,4+,5+,6-,7+,8-,9+,12-,13-/m0/s1.
What are the key properties of (1S,2S,3R,4S,6S,7R,8R,9R,10S,13S)-1-hydroxy-12-oxo-11-oxahexacyclo[5.5.1.02,6.03,10.04,8.09,13]tridecane-10-carboxylic acid?
(1S,2S,3R,4S,6S,7R,8R,9R,10S,13S)-1-hydroxy-12-oxo-11-oxahexacyclo[5.5.1.02,6.03,10.04,8.09,13]tridecane-10-carboxylic acid has a molecular weight of 248.23 g/mol, XLogP of -0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S,6S,7R,8R,9R,10S,13S)-1-hydroxy-12-oxo-11-oxahexacyclo[5.5.1.02,6.03,10.04,8.09,13]tridecane-10-carboxylic acid is sourced from PubChem (CID 129431381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).