3-hydroxy-6-(hydroxymethyl)-6-methyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one

C10H18O5S — CID 59514944

IUPAC3-hydroxy-6-(hydroxymethyl)-6-methyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one
SMILESCSCCC1(O)OCC(C)(CO)COC1=O
InChIInChI=1S/C10H18O5S/c1-9(5-11)6-14-8(12)10(13,15-7-9)3-4-16-2/h11,13H,3-7H2,1-2H3
InChIKeyNXANPGDXQUQFOX-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.00
Rot. Bonds4

About 3-hydroxy-6-(hydroxymethyl)-6-methyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one

3-hydroxy-6-(hydroxymethyl)-6-methyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one (PubChem CID 59514944) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-hydroxy-6-(hydroxymethyl)-6-methyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one.

Molecular Properties

Compound Name3-hydroxy-6-(hydroxymethyl)-6-methyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one
PubChem CID59514944
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Name3-hydroxy-6-(hydroxymethyl)-6-methyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one
SMILESCSCCC1(O)OCC(C)(CO)COC1=O
InChIInChI=1S/C10H18O5S/c1-9(5-11)6-14-8(12)10(13,15-7-9)3-4-16-2/h11,13H,3-7H2,1-2H3
InChIKeyNXANPGDXQUQFOX-UHFFFAOYSA-N
XLogP0.00
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-Dihydroxypropyl 2-hydroxy-4-methylsulfanylbutanoate
CID 25065756
[1-(3-Hydroxypropoxy)-1-oxopropan-2-yl] 4-methylsulfanylbutanoate
CID 58193423
3-Hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one
CID 59514938
3-Hydroxy-6,6-bis(hydroxymethyl)-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one
CID 71102226
3,3-Dimethylpentane;2,2-dimethylpropane-1,3-diol;3-hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one;methane;4-methylsulfanyl-2-oxobutanoic acid
CID 161048130
2-[2-Hydroxy-6,6-bis(hydroxymethyl)-3-oxo-1,4-dioxepan-2-yl]ethyl methanimidothioate
CID 162255706
2-(3-Hydroxypropoxy)-4-methylsulfanylbutanoic acid
CID 83224260
2-(3-Hydroxybutan-2-yloxy)-4-methylsulfanylbutanoic acid
CID 103377841
4-Ethylsulfanyl-2-(3-hydroxypropoxy)butanoic acid
CID 104881874

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(hydroxymethyl)-6-methyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one?
The IUPAC name of 3-hydroxy-6-(hydroxymethyl)-6-methyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one (CID 59514944) is 3-hydroxy-6-(hydroxymethyl)-6-methyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one.
What is the SMILES notation for 3-hydroxy-6-(hydroxymethyl)-6-methyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one?
The canonical SMILES for 3-hydroxy-6-(hydroxymethyl)-6-methyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one is CSCCC1(O)OCC(C)(CO)COC1=O.
What is the InChIKey of 3-hydroxy-6-(hydroxymethyl)-6-methyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one?
The InChIKey is NXANPGDXQUQFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c1-9(5-11)6-14-8(12)10(13,15-7-9)3-4-16-2/h11,13H,3-7H2,1-2H3.
What are the key properties of 3-hydroxy-6-(hydroxymethyl)-6-methyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one?
3-hydroxy-6-(hydroxymethyl)-6-methyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one has a molecular weight of 250.32 g/mol, XLogP of 0.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(hydroxymethyl)-6-methyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one is sourced from PubChem (CID 59514944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).