methyl 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-2-methylpropanoate

C14H24O5S — CID 79911130

IUPACmethyl 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C14H24O5S/c1-11(13(15)17-2)10-20(16)12-3-6-19-14(9-12)4-7-18-8-5-14/h11-12H,3-10H2,1-2H3
InChIKeyPIAGGMVTLOAPDM-UHFFFAOYSA-N
MW304.41 g/mol
LogP1.27
Rot. Bonds4

About methyl 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-2-methylpropanoate

methyl 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-2-methylpropanoate (PubChem CID 79911130) has the molecular formula C14H24O5S and a molecular weight of 304.41 g/mol. Its IUPAC name is methyl 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-2-methylpropanoate
PubChem CID79911130
Molecular FormulaC14H24O5S
Molecular Weight304.41 g/mol
Exact Mass304.13
IUPAC Namemethyl 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C14H24O5S/c1-11(13(15)17-2)10-20(16)12-3-6-19-14(9-12)4-7-18-8-5-14/h11-12H,3-10H2,1-2H3
InChIKeyPIAGGMVTLOAPDM-UHFFFAOYSA-N
XLogP1.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 2-(1,9-dioxaspiro[5.5]undecan-4-yl)propanedioate
CID 103972495
3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)propanoic acid
CID 79911733
methyl 3-cycloheptylsulfinyl-2-methylpropanoate
CID 82930890
1-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)propan-2-amine
CID 81190009
methyl 2-amino-2-(2,6-dioxaspiro[4.5]decan-9-yl)acetate
CID 79905755
methyl 2-methyl-3-(6-oxaspiro[4.5]decan-9-ylsulfanyl)propanoate
CID 79905208
3-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylpropanoic acid
CID 81009039
methyl 3-(1,1-dioxothiolan-3-yl)sulfinyl-2-methylpropanoate
CID 66116031
2-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)propan-1-amine
CID 81202372
2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)propanoic acid
CID 79912071
2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)acetic acid
CID 79911642
methyl 2-hydroxy-2-(1-oxaspiro[5.5]undecan-4-yl)acetate
CID 79912845

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-2-methylpropanoate?
The IUPAC name of methyl 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-2-methylpropanoate (CID 79911130) is methyl 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-2-methylpropanoate?
The canonical SMILES for methyl 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-2-methylpropanoate is COC(=O)C(C)CS(=O)C1CCOC2(CCOCC2)C1.
What is the InChIKey of methyl 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-2-methylpropanoate?
The InChIKey is PIAGGMVTLOAPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5S/c1-11(13(15)17-2)10-20(16)12-3-6-19-14(9-12)4-7-18-8-5-14/h11-12H,3-10H2,1-2H3.
What are the key properties of methyl 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-2-methylpropanoate?
methyl 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-2-methylpropanoate has a molecular weight of 304.41 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-2-methylpropanoate is sourced from PubChem (CID 79911130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).