methyl 7-[(2R,3R)-3-formyl-4-hydroxythiolan-2-yl]heptanoate

C13H22O4S — CID 88809118

IUPACmethyl 7-[(2R,3R)-3-formyl-4-hydroxythiolan-2-yl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1SCC(O)[C@@H]1C=O
InChIInChI=1S/C13H22O4S/c1-17-13(16)7-5-3-2-4-6-12-10(8-14)11(15)9-18-12/h8,10-12,15H,2-7,9H2,1H3/t10-,11?,12+/m0/s1
InChIKeyMKCJETTWGRTTNL-ASKATJPDSA-N
MW274.38 g/mol
LogP1.79
Rot. Bonds8

About methyl 7-[(2R,3R)-3-formyl-4-hydroxythiolan-2-yl]heptanoate

methyl 7-[(2R,3R)-3-formyl-4-hydroxythiolan-2-yl]heptanoate (PubChem CID 88809118) has the molecular formula C13H22O4S and a molecular weight of 274.38 g/mol. Its IUPAC name is methyl 7-[(2R,3R)-3-formyl-4-hydroxythiolan-2-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(2R,3R)-3-formyl-4-hydroxythiolan-2-yl]heptanoate
PubChem CID88809118
Molecular FormulaC13H22O4S
Molecular Weight274.38 g/mol
Exact Mass274.12
IUPAC Namemethyl 7-[(2R,3R)-3-formyl-4-hydroxythiolan-2-yl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1SCC(O)[C@@H]1C=O
InChIInChI=1S/C13H22O4S/c1-17-13(16)7-5-3-2-4-6-12-10(8-14)11(15)9-18-12/h8,10-12,15H,2-7,9H2,1H3/t10-,11?,12+/m0/s1
InChIKeyMKCJETTWGRTTNL-ASKATJPDSA-N
XLogP1.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2R,3R)-3-formyl-4-hydroxythiolan-2-yl]heptanoate?
The IUPAC name of methyl 7-[(2R,3R)-3-formyl-4-hydroxythiolan-2-yl]heptanoate (CID 88809118) is methyl 7-[(2R,3R)-3-formyl-4-hydroxythiolan-2-yl]heptanoate.
What is the SMILES notation for methyl 7-[(2R,3R)-3-formyl-4-hydroxythiolan-2-yl]heptanoate?
The canonical SMILES for methyl 7-[(2R,3R)-3-formyl-4-hydroxythiolan-2-yl]heptanoate is COC(=O)CCCCCC[C@H]1SCC(O)[C@@H]1C=O.
What is the InChIKey of methyl 7-[(2R,3R)-3-formyl-4-hydroxythiolan-2-yl]heptanoate?
The InChIKey is MKCJETTWGRTTNL-ASKATJPDSA-N. The full InChI is InChI=1S/C13H22O4S/c1-17-13(16)7-5-3-2-4-6-12-10(8-14)11(15)9-18-12/h8,10-12,15H,2-7,9H2,1H3/t10-,11?,12+/m0/s1.
What are the key properties of methyl 7-[(2R,3R)-3-formyl-4-hydroxythiolan-2-yl]heptanoate?
methyl 7-[(2R,3R)-3-formyl-4-hydroxythiolan-2-yl]heptanoate has a molecular weight of 274.38 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2R,3R)-3-formyl-4-hydroxythiolan-2-yl]heptanoate is sourced from PubChem (CID 88809118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).