methyl 4-(5-methoxy-5-oxopentyl)-2,2-dimethyl-5-oxo-1,3-dithiane-4-carboxylate

C14H22O5S2 — CID 44631685

IUPACmethyl 4-(5-methoxy-5-oxopentyl)-2,2-dimethyl-5-oxo-1,3-dithiane-4-carboxylate
SMILESCOC(=O)CCCCC1(C(=O)OC)SC(C)(C)SCC1=O
InChIInChI=1S/C14H22O5S2/c1-13(2)20-9-10(15)14(21-13,12(17)19-4)8-6-5-7-11(16)18-3/h5-9H2,1-4H3
InChIKeyDUJBCNNYAXTAFD-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.42
Rot. Bonds6

About methyl 4-(5-methoxy-5-oxopentyl)-2,2-dimethyl-5-oxo-1,3-dithiane-4-carboxylate

methyl 4-(5-methoxy-5-oxopentyl)-2,2-dimethyl-5-oxo-1,3-dithiane-4-carboxylate (PubChem CID 44631685) has the molecular formula C14H22O5S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is methyl 4-(5-methoxy-5-oxopentyl)-2,2-dimethyl-5-oxo-1,3-dithiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5-methoxy-5-oxopentyl)-2,2-dimethyl-5-oxo-1,3-dithiane-4-carboxylate
PubChem CID44631685
Molecular FormulaC14H22O5S2
Molecular Weight334.46 g/mol
Exact Mass334.09
IUPAC Namemethyl 4-(5-methoxy-5-oxopentyl)-2,2-dimethyl-5-oxo-1,3-dithiane-4-carboxylate
SMILESCOC(=O)CCCCC1(C(=O)OC)SC(C)(C)SCC1=O
InChIInChI=1S/C14H22O5S2/c1-13(2)20-9-10(15)14(21-13,12(17)19-4)8-6-5-7-11(16)18-3/h5-9H2,1-4H3
InChIKeyDUJBCNNYAXTAFD-UHFFFAOYSA-N
XLogP2.42
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 4-(5-methoxy-5-oxopentyl)-2,2-dimethyl-5-oxo-1,3-dithiane-4-carboxylate with MolForge

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Related Compounds

bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076
methyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate
CID 90144021
dimethyl hexanedioate;molecular hydrogen
CID 173272620
methyl 5-[(3R)-3-methyldithiolan-3-yl]pentanoate;propane
CID 144618507
dimethyl 6,7-dioxododecanedioate
CID 71343651
methyl (1R)-1-(3-methoxy-3-oxopropyl)-2-oxocyclopentane-1-carboxylate
CID 11593798
methyl 5-(4,4-dimethyl-2,6-dioxocyclohexyl)-5-oxopentanoate
CID 6431773
(3R)-3-(3-methoxy-3-oxopropyl)-4-oxothiolane-3-carboxylic acid
CID 70362772

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-methoxy-5-oxopentyl)-2,2-dimethyl-5-oxo-1,3-dithiane-4-carboxylate?
The IUPAC name of methyl 4-(5-methoxy-5-oxopentyl)-2,2-dimethyl-5-oxo-1,3-dithiane-4-carboxylate (CID 44631685) is methyl 4-(5-methoxy-5-oxopentyl)-2,2-dimethyl-5-oxo-1,3-dithiane-4-carboxylate.
What is the SMILES notation for methyl 4-(5-methoxy-5-oxopentyl)-2,2-dimethyl-5-oxo-1,3-dithiane-4-carboxylate?
The canonical SMILES for methyl 4-(5-methoxy-5-oxopentyl)-2,2-dimethyl-5-oxo-1,3-dithiane-4-carboxylate is COC(=O)CCCCC1(C(=O)OC)SC(C)(C)SCC1=O.
What is the InChIKey of methyl 4-(5-methoxy-5-oxopentyl)-2,2-dimethyl-5-oxo-1,3-dithiane-4-carboxylate?
The InChIKey is DUJBCNNYAXTAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5S2/c1-13(2)20-9-10(15)14(21-13,12(17)19-4)8-6-5-7-11(16)18-3/h5-9H2,1-4H3.
What are the key properties of methyl 4-(5-methoxy-5-oxopentyl)-2,2-dimethyl-5-oxo-1,3-dithiane-4-carboxylate?
methyl 4-(5-methoxy-5-oxopentyl)-2,2-dimethyl-5-oxo-1,3-dithiane-4-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-methoxy-5-oxopentyl)-2,2-dimethyl-5-oxo-1,3-dithiane-4-carboxylate is sourced from PubChem (CID 44631685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).