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

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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).