5-O-methoxysulfinyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate

C16H26O8S — CID 20675708

IUPAC5-O-methoxysulfinyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate
SMILESCCC(C)(CC(C)C(=O)OS(=O)OC)C(=O)OC1(C)CCOC(=O)C1
InChIInChI=1S/C16H26O8S/c1-6-15(3,9-11(2)13(18)24-25(20)21-5)14(19)23-16(4)7-8-22-12(17)10-16/h11H,6-10H2,1-5H3
InChIKeyDVHOSCPGEBIQEU-UHFFFAOYSA-N
MW378.44 g/mol
LogP1.84
Rot. Bonds8

About 5-O-methoxysulfinyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate

5-O-methoxysulfinyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate (PubChem CID 20675708) has the molecular formula C16H26O8S and a molecular weight of 378.44 g/mol. Its IUPAC name is 5-O-methoxysulfinyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate.

Molecular Properties

Compound Name5-O-methoxysulfinyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate
PubChem CID20675708
Molecular FormulaC16H26O8S
Molecular Weight378.44 g/mol
Exact Mass378.13
IUPAC Name5-O-methoxysulfinyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate
SMILESCCC(C)(CC(C)C(=O)OS(=O)OC)C(=O)OC1(C)CCOC(=O)C1
InChIInChI=1S/C16H26O8S/c1-6-15(3,9-11(2)13(18)24-25(20)21-5)14(19)23-16(4)7-8-22-12(17)10-16/h11H,6-10H2,1-5H3
InChIKeyDVHOSCPGEBIQEU-UHFFFAOYSA-N
XLogP1.84
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-O-methoxysulfinyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate with MolForge

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Launch Full Analysis

Related Compounds

5-O-tert-butyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate
CID 20675711
(4-methyl-2-oxooxan-4-yl) 2-methylpropanoate
CID 71022077
(4-methyl-2-oxooxan-4-yl) 6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoate
CID 20675707
(4-methyl-2-oxooxan-4-yl) 3-methyl-2-propan-2-ylbut-2-enoate
CID 70860468
1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 4-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-2-ethyl-2,4-dimethylpentanedioate
CID 21136848
2,2,4,6-tetramethyl-4-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-6-[(2-propyl-2-adamantyl)oxycarbonyl]octanoic acid
CID 59049045
1-O-(3,5-dihydroxy-1-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-4-[3-(methanesulfonamido)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylpentanedioate
CID 22895702
(3-methyl-5-oxooxolan-3-yl) 2-iodo-2-methylbutanoate
CID 129121603
(4-methyl-2-oxooxan-4-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate
CID 152945948
(1,5-dihydroxy-3-methyl-3-bicyclo[3.3.1]nonanyl) 2-ethyl-2,4-dimethylpentanoate
CID 134460944
3-O-methyl 5-O-(2-methyl-2-adamantyl) 1-O-(3-methyl-5-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59950350
2,4,6-trimethyl-6-[(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)oxycarbonyl]-4-(2-oxooxolan-3-yl)oxycarbonyloctanoic acid
CID 59049048

Frequently Asked Questions

What is the IUPAC name of 5-O-methoxysulfinyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate?
The IUPAC name of 5-O-methoxysulfinyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate (CID 20675708) is 5-O-methoxysulfinyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate.
What is the SMILES notation for 5-O-methoxysulfinyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate?
The canonical SMILES for 5-O-methoxysulfinyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate is CCC(C)(CC(C)C(=O)OS(=O)OC)C(=O)OC1(C)CCOC(=O)C1.
What is the InChIKey of 5-O-methoxysulfinyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate?
The InChIKey is DVHOSCPGEBIQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O8S/c1-6-15(3,9-11(2)13(18)24-25(20)21-5)14(19)23-16(4)7-8-22-12(17)10-16/h11H,6-10H2,1-5H3.
What are the key properties of 5-O-methoxysulfinyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate?
5-O-methoxysulfinyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate has a molecular weight of 378.44 g/mol, XLogP of 1.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-methoxysulfinyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate is sourced from PubChem (CID 20675708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).