5-[3-[(1R,2S,3R,5R)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid

C23H26Cl2O6S — CID 89030769

IUPAC5-[3-[(1R,2S,3R,5R)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESCC(=O)OCc1cc(Cl)cc(OC[C@@H]2[C@@H](CCCc3ccc(C(=O)O)s3)[C@H](Cl)C[C@H]2O)c1
InChIInChI=1S/C23H26Cl2O6S/c1-13(26)30-11-14-7-15(24)9-16(8-14)31-12-19-18(20(25)10-21(19)27)4-2-3-17-5-6-22(32-17)23(28)29/h5-9,18-21,27H,2-4,10-12H2,1H3,(H,28,29)/t18-,19-,20-,21-/m1/s1
InChIKeyFFLAAKTUZYJPRQ-XRXFAXGQSA-N
MW501.43 g/mol
LogP5.17
Rot. Bonds10

About 5-[3-[(1R,2S,3R,5R)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[(1R,2S,3R,5R)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 89030769) has the molecular formula C23H26Cl2O6S and a molecular weight of 501.43 g/mol. Its IUPAC name is 5-[3-[(1R,2S,3R,5R)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1R,2S,3R,5R)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID89030769
Molecular FormulaC23H26Cl2O6S
Molecular Weight501.43 g/mol
Exact Mass500.08
IUPAC Name5-[3-[(1R,2S,3R,5R)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESCC(=O)OCc1cc(Cl)cc(OC[C@@H]2[C@@H](CCCc3ccc(C(=O)O)s3)[C@H](Cl)C[C@H]2O)c1
InChIInChI=1S/C23H26Cl2O6S/c1-13(26)30-11-14-7-15(24)9-16(8-14)31-12-19-18(20(25)10-21(19)27)4-2-3-17-5-6-22(32-17)23(28)29/h5-9,18-21,27H,2-4,10-12H2,1H3,(H,28,29)/t18-,19-,20-,21-/m1/s1
InChIKeyFFLAAKTUZYJPRQ-XRXFAXGQSA-N
XLogP5.17
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.43
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R,2S,3R,5R)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1R,2S,3R,5R)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (CID 89030769) is 5-[3-[(1R,2S,3R,5R)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1R,2S,3R,5R)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1R,2S,3R,5R)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is CC(=O)OCc1cc(Cl)cc(OC[C@@H]2[C@@H](CCCc3ccc(C(=O)O)s3)[C@H](Cl)C[C@H]2O)c1.
What is the InChIKey of 5-[3-[(1R,2S,3R,5R)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is FFLAAKTUZYJPRQ-XRXFAXGQSA-N. The full InChI is InChI=1S/C23H26Cl2O6S/c1-13(26)30-11-14-7-15(24)9-16(8-14)31-12-19-18(20(25)10-21(19)27)4-2-3-17-5-6-22(32-17)23(28)29/h5-9,18-21,27H,2-4,10-12H2,1H3,(H,28,29)/t18-,19-,20-,21-/m1/s1.
What are the key properties of 5-[3-[(1R,2S,3R,5R)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[(1R,2S,3R,5R)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 501.43 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,2S,3R,5R)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 89030769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).