methyl 2-[5-bromo-4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate;methyl 2-[4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate

C32H39BrO8S2 — CID 158977146

IUPACmethyl 2-[5-bromo-4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate;methyl 2-[4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate
SMILESCOC(=O)C(C)c1cc(Br)c(C=C2SCCC2O)cc1OC.COC(=O)C(C)c1ccc(C=C2SCCC2O)cc1OC
InChIInChI=1S/C16H19BrO4S.C16H20O4S/c1-9(16(19)21-3)11-8-12(17)10(6-14(11)20-2)7-15-13(18)4-5-22-15;1-10(16(18)20-3)12-5-4-11(8-14(12)19-2)9-15-13(17)6-7-21-15/h6-9,13,18H,4-5H2,1-3H3;4-5,8-10,13,17H,6-7H2,1-3H3
InChIKeyJONMZKCYSCBRHK-UHFFFAOYSA-N
MW695.69 g/mol
LogP6.38
Rot. Bonds8

About methyl 2-[5-bromo-4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate;methyl 2-[4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate

methyl 2-[5-bromo-4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate;methyl 2-[4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate (PubChem CID 158977146) has the molecular formula C32H39BrO8S2 and a molecular weight of 695.69 g/mol. Its IUPAC name is methyl 2-[5-bromo-4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate;methyl 2-[4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate;methyl 2-[4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate
PubChem CID158977146
Molecular FormulaC32H39BrO8S2
Molecular Weight695.69 g/mol
Exact Mass694.13
IUPAC Namemethyl 2-[5-bromo-4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate;methyl 2-[4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate
SMILESCOC(=O)C(C)c1cc(Br)c(C=C2SCCC2O)cc1OC.COC(=O)C(C)c1ccc(C=C2SCCC2O)cc1OC
InChIInChI=1S/C16H19BrO4S.C16H20O4S/c1-9(16(19)21-3)11-8-12(17)10(6-14(11)20-2)7-15-13(18)4-5-22-15;1-10(16(18)20-3)12-5-4-11(8-14(12)19-2)9-15-13(17)6-7-21-15/h6-9,13,18H,4-5H2,1-3H3;4-5,8-10,13,17H,6-7H2,1-3H3
InChIKeyJONMZKCYSCBRHK-UHFFFAOYSA-N
XLogP6.38
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.69
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[5-bromo-4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate;methyl 2-[4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate;methyl 2-[4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate?
The IUPAC name of methyl 2-[5-bromo-4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate;methyl 2-[4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate (CID 158977146) is methyl 2-[5-bromo-4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate;methyl 2-[4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate.
What is the SMILES notation for methyl 2-[5-bromo-4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate;methyl 2-[4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate?
The canonical SMILES for methyl 2-[5-bromo-4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate;methyl 2-[4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate is COC(=O)C(C)c1cc(Br)c(C=C2SCCC2O)cc1OC.COC(=O)C(C)c1ccc(C=C2SCCC2O)cc1OC.
What is the InChIKey of methyl 2-[5-bromo-4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate;methyl 2-[4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate?
The InChIKey is JONMZKCYSCBRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO4S.C16H20O4S/c1-9(16(19)21-3)11-8-12(17)10(6-14(11)20-2)7-15-13(18)4-5-22-15;1-10(16(18)20-3)12-5-4-11(8-14(12)19-2)9-15-13(17)6-7-21-15/h6-9,13,18H,4-5H2,1-3H3;4-5,8-10,13,17H,6-7H2,1-3H3.
What are the key properties of methyl 2-[5-bromo-4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate;methyl 2-[4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate?
methyl 2-[5-bromo-4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate;methyl 2-[4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate has a molecular weight of 695.69 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate;methyl 2-[4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate is sourced from PubChem (CID 158977146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).