(1S,3R,4S,5R,6S,8R,10S,11R,12R)-1-oxo-1λ4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol

C12H24O9S — CID 162891377

IUPAC(1S,3R,4S,5R,6S,8R,10S,11R,12R)-1-oxo-1λ4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol
SMILESO=[S@]1C[C@H](O)[C@H](O)[C@@H](O)C[C@H](O)C[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C1
InChIInChI=1S/C12H24O9S/c13-5-1-6(14)10(18)8(16)3-22(21)4-9(17)12(20)11(19)7(15)2-5/h5-20H,1-4H2/t5-,6-,7-,8-,9-,10+,11+,12+,22-/m0/s1
InChIKeyZCFDZGVJJBUOOF-RRFVJRTISA-N
MW344.38 g/mol
LogP-4.58
Rot. Bonds

About (1S,3R,4S,5R,6S,8R,10S,11R,12R)-1-oxo-1λ4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol

(1S,3R,4S,5R,6S,8R,10S,11R,12R)-1-oxo-1λ4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol (PubChem CID 162891377) has the molecular formula C12H24O9S and a molecular weight of 344.38 g/mol. Its IUPAC name is (1S,3R,4S,5R,6S,8R,10S,11R,12R)-1-oxo-1λ4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol.

Molecular Properties

Compound Name(1S,3R,4S,5R,6S,8R,10S,11R,12R)-1-oxo-1λ4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol
PubChem CID162891377
Molecular FormulaC12H24O9S
Molecular Weight344.38 g/mol
Exact Mass344.11
IUPAC Name(1S,3R,4S,5R,6S,8R,10S,11R,12R)-1-oxo-1λ4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol
SMILESO=[S@]1C[C@H](O)[C@H](O)[C@@H](O)C[C@H](O)C[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C1
InChIInChI=1S/C12H24O9S/c13-5-1-6(14)10(18)8(16)3-22(21)4-9(17)12(20)11(19)7(15)2-5/h5-20H,1-4H2/t5-,6-,7-,8-,9-,10+,11+,12+,22-/m0/s1
InChIKeyZCFDZGVJJBUOOF-RRFVJRTISA-N
XLogP-4.58
TPSA178.91 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.38
LogP ≤ 5-4.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (1S,3R,4S,5R,6S,8R,10S,11R,12R)-1-oxo-1λ4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol with MolForge

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Related Compounds

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CID 24808560
Neokotalanol
CID 44224254
1,6-Dimesylmannitol
CID 53776675
8,8-Bis-ethylsulfanyl-octane-1,2,3,4,5,6,7-heptaol
CID 220194
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CID 568528
2,5,6,10-Tetrahydroxy-13-thiabicyclo[7.3.1]tridecane 13-oxide
CID 13013136
2,5,6,9-Tetrahydroxy-13-thiabicyclo[8.2.1]tridecane 13-oxide
CID 13013139
1,6-Dimethanesulphonyl-d-mannitol
CID 129729801
6,6-Bis(ethylsulfonyl)hexane-1,2,3,4,5-pentol
CID 345976
d-Mannitol, 1-thiononyl-1-deoxy-
CID 537510
d-Mannitol, 1-thioheptyl-1-deoxy[
CID 545763

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,5R,6S,8R,10S,11R,12R)-1-oxo-1λ4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol?
The IUPAC name of (1S,3R,4S,5R,6S,8R,10S,11R,12R)-1-oxo-1λ4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol (CID 162891377) is (1S,3R,4S,5R,6S,8R,10S,11R,12R)-1-oxo-1λ4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol.
What is the SMILES notation for (1S,3R,4S,5R,6S,8R,10S,11R,12R)-1-oxo-1λ4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol?
The canonical SMILES for (1S,3R,4S,5R,6S,8R,10S,11R,12R)-1-oxo-1λ4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol is O=[S@]1C[C@H](O)[C@H](O)[C@@H](O)C[C@H](O)C[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C1.
What is the InChIKey of (1S,3R,4S,5R,6S,8R,10S,11R,12R)-1-oxo-1λ4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol?
The InChIKey is ZCFDZGVJJBUOOF-RRFVJRTISA-N. The full InChI is InChI=1S/C12H24O9S/c13-5-1-6(14)10(18)8(16)3-22(21)4-9(17)12(20)11(19)7(15)2-5/h5-20H,1-4H2/t5-,6-,7-,8-,9-,10+,11+,12+,22-/m0/s1.
What are the key properties of (1S,3R,4S,5R,6S,8R,10S,11R,12R)-1-oxo-1λ4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol?
(1S,3R,4S,5R,6S,8R,10S,11R,12R)-1-oxo-1λ4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol has a molecular weight of 344.38 g/mol, XLogP of -4.58, 0 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,5R,6S,8R,10S,11R,12R)-1-oxo-1λ4-thiacyclotridecane-3,4,5,6,8,10,11,12-octol is sourced from PubChem (CID 162891377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).