methyl 2-[[(4R,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]acetate

C15H24O6S — CID 72708526

IUPACmethyl 2-[[(4R,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]acetate
SMILESCOC(=O)CS[C@@H]1CC(=O)O[C@H](C)CCCCC[C@H](O)C1=O
InChIInChI=1S/C15H24O6S/c1-10-6-4-3-5-7-11(16)15(19)12(8-13(17)21-10)22-9-14(18)20-2/h10-12,16H,3-9H2,1-2H3/t10-,11+,12-/m1/s1
InChIKeyGANFTQHQTNCEFG-GRYCIOLGSA-N
MW332.42 g/mol
LogP1.48
Rot. Bonds3

About methyl 2-[[(4R,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]acetate

methyl 2-[[(4R,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]acetate (PubChem CID 72708526) has the molecular formula C15H24O6S and a molecular weight of 332.42 g/mol. Its IUPAC name is methyl 2-[[(4R,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[(4R,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]acetate
PubChem CID72708526
Molecular FormulaC15H24O6S
Molecular Weight332.42 g/mol
Exact Mass332.13
IUPAC Namemethyl 2-[[(4R,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]acetate
SMILESCOC(=O)CS[C@@H]1CC(=O)O[C@H](C)CCCCC[C@H](O)C1=O
InChIInChI=1S/C15H24O6S/c1-10-6-4-3-5-7-11(16)15(19)12(8-13(17)21-10)22-9-14(18)20-2/h10-12,16H,3-9H2,1-2H3/t10-,11+,12-/m1/s1
InChIKeyGANFTQHQTNCEFG-GRYCIOLGSA-N
XLogP1.48
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[(4R,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4R,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[(4R,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]acetate (CID 72708526) is methyl 2-[[(4R,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[(4R,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[(4R,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]acetate is COC(=O)CS[C@@H]1CC(=O)O[C@H](C)CCCCC[C@H](O)C1=O.
What is the InChIKey of methyl 2-[[(4R,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]acetate?
The InChIKey is GANFTQHQTNCEFG-GRYCIOLGSA-N. The full InChI is InChI=1S/C15H24O6S/c1-10-6-4-3-5-7-11(16)15(19)12(8-13(17)21-10)22-9-14(18)20-2/h10-12,16H,3-9H2,1-2H3/t10-,11+,12-/m1/s1.
What are the key properties of methyl 2-[[(4R,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]acetate?
methyl 2-[[(4R,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]acetate has a molecular weight of 332.42 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4R,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]acetate is sourced from PubChem (CID 72708526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).