methyl (2R,4R,5R)-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-ethylsulfanylethoxy)-5-hydroxyoxane-2-carboxylate

C20H36O8S — CID 90352950

IUPACmethyl (2R,4R,5R)-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-ethylsulfanylethoxy)-5-hydroxyoxane-2-carboxylate
SMILESCCCCO[C@@H]1C[C@](OCCSCC)(C(=O)OC)OC([C@H]2COC(C)(C)O2)[C@@H]1O
InChIInChI=1S/C20H36O8S/c1-6-8-9-24-14-12-20(18(22)23-5,25-10-11-29-7-2)28-17(16(14)21)15-13-26-19(3,4)27-15/h14-17,21H,6-13H2,1-5H3/t14-,15-,16-,17?,20-/m1/s1
InChIKeyBEMHNQJFTKBZFB-ISFWWQRFSA-N
MW436.57 g/mol
LogP2.11
Rot. Bonds11

About methyl (2R,4R,5R)-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-ethylsulfanylethoxy)-5-hydroxyoxane-2-carboxylate

methyl (2R,4R,5R)-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-ethylsulfanylethoxy)-5-hydroxyoxane-2-carboxylate (PubChem CID 90352950) has the molecular formula C20H36O8S and a molecular weight of 436.57 g/mol. Its IUPAC name is methyl (2R,4R,5R)-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-ethylsulfanylethoxy)-5-hydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5R)-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-ethylsulfanylethoxy)-5-hydroxyoxane-2-carboxylate
PubChem CID90352950
Molecular FormulaC20H36O8S
Molecular Weight436.57 g/mol
Exact Mass436.21
IUPAC Namemethyl (2R,4R,5R)-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-ethylsulfanylethoxy)-5-hydroxyoxane-2-carboxylate
SMILESCCCCO[C@@H]1C[C@](OCCSCC)(C(=O)OC)OC([C@H]2COC(C)(C)O2)[C@@H]1O
InChIInChI=1S/C20H36O8S/c1-6-8-9-24-14-12-20(18(22)23-5,25-10-11-29-7-2)28-17(16(14)21)15-13-26-19(3,4)27-15/h14-17,21H,6-13H2,1-5H3/t14-,15-,16-,17?,20-/m1/s1
InChIKeyBEMHNQJFTKBZFB-ISFWWQRFSA-N
XLogP2.11
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5R)-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-ethylsulfanylethoxy)-5-hydroxyoxane-2-carboxylate?
The IUPAC name of methyl (2R,4R,5R)-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-ethylsulfanylethoxy)-5-hydroxyoxane-2-carboxylate (CID 90352950) is methyl (2R,4R,5R)-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-ethylsulfanylethoxy)-5-hydroxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4R,5R)-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-ethylsulfanylethoxy)-5-hydroxyoxane-2-carboxylate?
The canonical SMILES for methyl (2R,4R,5R)-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-ethylsulfanylethoxy)-5-hydroxyoxane-2-carboxylate is CCCCO[C@@H]1C[C@](OCCSCC)(C(=O)OC)OC([C@H]2COC(C)(C)O2)[C@@H]1O.
What is the InChIKey of methyl (2R,4R,5R)-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-ethylsulfanylethoxy)-5-hydroxyoxane-2-carboxylate?
The InChIKey is BEMHNQJFTKBZFB-ISFWWQRFSA-N. The full InChI is InChI=1S/C20H36O8S/c1-6-8-9-24-14-12-20(18(22)23-5,25-10-11-29-7-2)28-17(16(14)21)15-13-26-19(3,4)27-15/h14-17,21H,6-13H2,1-5H3/t14-,15-,16-,17?,20-/m1/s1.
What are the key properties of methyl (2R,4R,5R)-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-ethylsulfanylethoxy)-5-hydroxyoxane-2-carboxylate?
methyl (2R,4R,5R)-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-ethylsulfanylethoxy)-5-hydroxyoxane-2-carboxylate has a molecular weight of 436.57 g/mol, XLogP of 2.11, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5R)-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-ethylsulfanylethoxy)-5-hydroxyoxane-2-carboxylate is sourced from PubChem (CID 90352950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).