5-(hydroxymethyl)-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione

C12H20O5S2 — CID 15186324

IUPAC5-(hydroxymethyl)-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione
SMILESCC1(C)COC(=O)CSCC(CO)SCC(=O)OC1
InChIInChI=1S/C12H20O5S2/c1-12(2)7-16-10(14)5-18-4-9(3-13)19-6-11(15)17-8-12/h9,13H,3-8H2,1-2H3
InChIKeySGUBOCBKIOZITH-UHFFFAOYSA-N
MW308.42 g/mol
LogP0.94
Rot. Bonds1

About 5-(hydroxymethyl)-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione

5-(hydroxymethyl)-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione (PubChem CID 15186324) has the molecular formula C12H20O5S2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 5-(hydroxymethyl)-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione.

Molecular Properties

Compound Name5-(hydroxymethyl)-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione
PubChem CID15186324
Molecular FormulaC12H20O5S2
Molecular Weight308.42 g/mol
Exact Mass308.08
IUPAC Name5-(hydroxymethyl)-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione
SMILESCC1(C)COC(=O)CSCC(CO)SCC(=O)OC1
InChIInChI=1S/C12H20O5S2/c1-12(2)7-16-10(14)5-18-4-9(3-13)19-6-11(15)17-8-12/h9,13H,3-8H2,1-2H3
InChIKeySGUBOCBKIOZITH-UHFFFAOYSA-N
XLogP0.94
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(hydroxymethyl)-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione with MolForge

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Related Compounds

Ethyl 6-(hydroxymethyl)-1,4-dithiepane-6-carboxylate
CID 373721
3-[2-[2-(2-Carboxyethylsulfanyl)ethoxy]ethylsulfanyl]propanoic acid
CID 13163510
ethyl 2-[(2R)-4-hydroxybutan-2-yl]sulfanylacetate
CID 11521229
2,2-Bis(acetylthiomethyl)-1,3-propandiol
CID 129868387
Ethyl 2-[1-(2-ethoxy-2-oxoethyl)sulfanyl-2,2-dimethylpropyl]sulfanylacetate
CID 135050325
Propanoic acid, 3,3'-thiobis-, ester with 2,2'-(oxybis(methylene))bis(2-(hydroxymethyl)-1,3-propanediol)
CID 44154257
2,2-Dimethylpropionic acid, 5-acetylthio-3-hydroxypentyl ester
CID 545667
5-Methyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione
CID 15186314
(2,9-Dioxo-1,10-dioxa-4,7-dithiacyclotridec-5-yl)methyl acetate
CID 15186315
5-Butyl-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione
CID 15186316
5-(Methoxymethyl)-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione
CID 15186323
[2-(Hydroxymethyl)-3-(2-sulfanylpropanoyloxy)-2-(2-sulfanylpropanoyloxymethyl)propyl] 2-sulfanylpropanoate
CID 17809803

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione?
The IUPAC name of 5-(hydroxymethyl)-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione (CID 15186324) is 5-(hydroxymethyl)-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione.
What is the SMILES notation for 5-(hydroxymethyl)-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione?
The canonical SMILES for 5-(hydroxymethyl)-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione is CC1(C)COC(=O)CSCC(CO)SCC(=O)OC1.
What is the InChIKey of 5-(hydroxymethyl)-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione?
The InChIKey is SGUBOCBKIOZITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5S2/c1-12(2)7-16-10(14)5-18-4-9(3-13)19-6-11(15)17-8-12/h9,13H,3-8H2,1-2H3.
What are the key properties of 5-(hydroxymethyl)-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione?
5-(hydroxymethyl)-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione has a molecular weight of 308.42 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-12,12-dimethyl-1,10-dioxa-4,7-dithiacyclotridecane-2,9-dione is sourced from PubChem (CID 15186324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).