13-oxo-13λ4-thiabicyclo[7.3.1]tridecane-2,5,6,10-tetrol

C12H22O5S — CID 13013136

IUPAC13-oxo-13λ4-thiabicyclo[7.3.1]tridecane-2,5,6,10-tetrol
SMILESO=S1C2CCC(O)C(O)CCC(O)C1CCC2O
InChIInChI=1S/C12H22O5S/c13-7-1-2-9(15)12-6-4-10(16)11(18(12)17)5-3-8(7)14/h7-16H,1-6H2
InChIKeyZFEPOYZDRBSFRL-UHFFFAOYSA-N
MW278.37 g/mol
LogP-0.72
Rot. Bonds

About 13-oxo-13λ4-thiabicyclo[7.3.1]tridecane-2,5,6,10-tetrol

13-oxo-13λ4-thiabicyclo[7.3.1]tridecane-2,5,6,10-tetrol (PubChem CID 13013136) has the molecular formula C12H22O5S and a molecular weight of 278.37 g/mol. Its IUPAC name is 13-oxo-13λ4-thiabicyclo[7.3.1]tridecane-2,5,6,10-tetrol.

Molecular Properties

Compound Name13-oxo-13λ4-thiabicyclo[7.3.1]tridecane-2,5,6,10-tetrol
PubChem CID13013136
Molecular FormulaC12H22O5S
Molecular Weight278.37 g/mol
Exact Mass278.12
IUPAC Name13-oxo-13λ4-thiabicyclo[7.3.1]tridecane-2,5,6,10-tetrol
SMILESO=S1C2CCC(O)C(O)CCC(O)C1CCC2O
InChIInChI=1S/C12H22O5S/c13-7-1-2-9(15)12-6-4-10(16)11(18(12)17)5-3-8(7)14/h7-16H,1-6H2
InChIKeyZFEPOYZDRBSFRL-UHFFFAOYSA-N
XLogP-0.72
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-Oxo-1$L^(4)-Thiacyclotridecane-3,4,5,6,8,10,11,12-Octol
CID 24808560
(1S,3R,4S,5R,6S,8R,10S,11R,12R)-1-oxo-1lambda4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol
CID 162891377
2,5,6,9-Tetrahydroxy-13-thiabicyclo[8.2.1]tridecane 13-oxide
CID 13013139
1-(1,3-Dioxo-1,3-dithian-2-yl)pentane-1,2,3,4,5-pentol
CID 60130944
1-(1-Oxo-1,3-dithian-2-yl)pentane-1,2,3,4,5-pentol
CID 89140908
(1R,2R,3S,4S)-1-(1,1-dioxothian-2-yl)pentane-1,2,3,4-tetrol
CID 89491719
2-Butyl-6-(hydroxymethyl)thiane-3,4,5-triol
CID 166756238
(2S,3R,4R,5S)-2-(2-hydroxyethyl)-1-methylthian-1-ium-3,4,5-triol
CID 11335839
(2S,3R,4S,5S)-2-(2-hydroxyethyl)-1-methylthian-1-ium-3,4,5-triol
CID 11415613
(1R,3S,4S,5R,6R,8R,10R,11R,12S)-1-oxo-1lambda4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol
CID 162891378
(1R,3R,4S,5R,6S,8R,10S,11R,12R)-1-oxo-1lambda4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol
CID 163195597

Frequently Asked Questions

What is the IUPAC name of 13-oxo-13λ4-thiabicyclo[7.3.1]tridecane-2,5,6,10-tetrol?
The IUPAC name of 13-oxo-13λ4-thiabicyclo[7.3.1]tridecane-2,5,6,10-tetrol (CID 13013136) is 13-oxo-13λ4-thiabicyclo[7.3.1]tridecane-2,5,6,10-tetrol.
What is the SMILES notation for 13-oxo-13λ4-thiabicyclo[7.3.1]tridecane-2,5,6,10-tetrol?
The canonical SMILES for 13-oxo-13λ4-thiabicyclo[7.3.1]tridecane-2,5,6,10-tetrol is O=S1C2CCC(O)C(O)CCC(O)C1CCC2O.
What is the InChIKey of 13-oxo-13λ4-thiabicyclo[7.3.1]tridecane-2,5,6,10-tetrol?
The InChIKey is ZFEPOYZDRBSFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5S/c13-7-1-2-9(15)12-6-4-10(16)11(18(12)17)5-3-8(7)14/h7-16H,1-6H2.
What are the key properties of 13-oxo-13λ4-thiabicyclo[7.3.1]tridecane-2,5,6,10-tetrol?
13-oxo-13λ4-thiabicyclo[7.3.1]tridecane-2,5,6,10-tetrol has a molecular weight of 278.37 g/mol, XLogP of -0.72, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-oxo-13λ4-thiabicyclo[7.3.1]tridecane-2,5,6,10-tetrol is sourced from PubChem (CID 13013136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).