methyl 7-[(2S,3S,4R)-3-formyl-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]heptanoate

C18H30O7S — CID 88809047

IUPACmethyl 7-[(2S,3S,4R)-3-formyl-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1[C@H](C=O)[C@@H](OC2CCCCO2)CS1(=O)=O
InChIInChI=1S/C18H30O7S/c1-23-17(20)9-5-3-2-4-8-16-14(12-19)15(13-26(16,21)22)25-18-10-6-7-11-24-18/h12,14-16,18H,2-11,13H2,1H3/t14-,15+,16+,18?/m1/s1
InChIKeyHOSAGQMGBWFHSB-PGQZYJQNSA-N
MW390.50 g/mol
LogP2.02
Rot. Bonds10

About methyl 7-[(2S,3S,4R)-3-formyl-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]heptanoate

methyl 7-[(2S,3S,4R)-3-formyl-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]heptanoate (PubChem CID 88809047) has the molecular formula C18H30O7S and a molecular weight of 390.50 g/mol. Its IUPAC name is methyl 7-[(2S,3S,4R)-3-formyl-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(2S,3S,4R)-3-formyl-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]heptanoate
PubChem CID88809047
Molecular FormulaC18H30O7S
Molecular Weight390.50 g/mol
Exact Mass390.17
IUPAC Namemethyl 7-[(2S,3S,4R)-3-formyl-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1[C@H](C=O)[C@@H](OC2CCCCO2)CS1(=O)=O
InChIInChI=1S/C18H30O7S/c1-23-17(20)9-5-3-2-4-8-16-14(12-19)15(13-26(16,21)22)25-18-10-6-7-11-24-18/h12,14-16,18H,2-11,13H2,1H3/t14-,15+,16+,18?/m1/s1
InChIKeyHOSAGQMGBWFHSB-PGQZYJQNSA-N
XLogP2.02
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 7-[(2S,3S,4R)-3-formyl-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]heptanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 11729034
methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate
CID 22806362
methyl 6-(oxan-2-yloxy)hexanoate
CID 10955377
methyl 7-[(1R,2R,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate
CID 70627792
methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 24875831
methyl 7-[(2R,3S)-3-formyl-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate
CID 88808660
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 11027623
methyl 7-[(2R)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 59550261
methyl 2-hydroxyacetate;2-(oxan-2-yloxy)oxane
CID 67915115
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxo-4-phenylbut-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 59514701
methyl 2-[(1R,2S)-2-(methoxymethyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]acetate
CID 22828442
2-[(2R,3S,4S)-3-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]ethanol
CID 70624262

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2S,3S,4R)-3-formyl-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]heptanoate?
The IUPAC name of methyl 7-[(2S,3S,4R)-3-formyl-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]heptanoate (CID 88809047) is methyl 7-[(2S,3S,4R)-3-formyl-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]heptanoate.
What is the SMILES notation for methyl 7-[(2S,3S,4R)-3-formyl-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]heptanoate?
The canonical SMILES for methyl 7-[(2S,3S,4R)-3-formyl-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]heptanoate is COC(=O)CCCCCC[C@H]1[C@H](C=O)[C@@H](OC2CCCCO2)CS1(=O)=O.
What is the InChIKey of methyl 7-[(2S,3S,4R)-3-formyl-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]heptanoate?
The InChIKey is HOSAGQMGBWFHSB-PGQZYJQNSA-N. The full InChI is InChI=1S/C18H30O7S/c1-23-17(20)9-5-3-2-4-8-16-14(12-19)15(13-26(16,21)22)25-18-10-6-7-11-24-18/h12,14-16,18H,2-11,13H2,1H3/t14-,15+,16+,18?/m1/s1.
What are the key properties of methyl 7-[(2S,3S,4R)-3-formyl-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]heptanoate?
methyl 7-[(2S,3S,4R)-3-formyl-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]heptanoate has a molecular weight of 390.50 g/mol, XLogP of 2.02, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2S,3S,4R)-3-formyl-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]heptanoate is sourced from PubChem (CID 88809047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).