5-[[(1S,2R,3R,5R)-2-[(Z)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]methoxymethyl]thiophene-2-carboxylic acid

C21H22Cl2O5S — CID 58350081

IUPAC5-[[(1S,2R,3R,5R)-2-[(Z)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]methoxymethyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(COC[C@@H]2[C@@H](/C=C\Cc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2O)s1
InChIInChI=1S/C21H22Cl2O5S/c22-13-6-12(7-14(23)8-13)2-1-3-16-17(19(25)9-18(16)24)11-28-10-15-4-5-20(29-15)21(26)27/h1,3-8,16-19,24-25H,2,9-11H2,(H,26,27)/b3-1-/t16-,17-,18-,19-/m1/s1
InChIKeyIGNYMEGSYPUIEH-SDPYNCHPSA-N
MW457.38 g/mol
LogP4.43
Rot. Bonds8

About 5-[[(1S,2R,3R,5R)-2-[(Z)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]methoxymethyl]thiophene-2-carboxylic acid

5-[[(1S,2R,3R,5R)-2-[(Z)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]methoxymethyl]thiophene-2-carboxylic acid (PubChem CID 58350081) has the molecular formula C21H22Cl2O5S and a molecular weight of 457.38 g/mol. Its IUPAC name is 5-[[(1S,2R,3R,5R)-2-[(Z)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]methoxymethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(1S,2R,3R,5R)-2-[(Z)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]methoxymethyl]thiophene-2-carboxylic acid
PubChem CID58350081
Molecular FormulaC21H22Cl2O5S
Molecular Weight457.38 g/mol
Exact Mass456.06
IUPAC Name5-[[(1S,2R,3R,5R)-2-[(Z)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]methoxymethyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(COC[C@@H]2[C@@H](/C=C\Cc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2O)s1
InChIInChI=1S/C21H22Cl2O5S/c22-13-6-12(7-14(23)8-13)2-1-3-16-17(19(25)9-18(16)24)11-28-10-15-4-5-20(29-15)21(26)27/h1,3-8,16-19,24-25H,2,9-11H2,(H,26,27)/b3-1-/t16-,17-,18-,19-/m1/s1
InChIKeyIGNYMEGSYPUIEH-SDPYNCHPSA-N
XLogP4.43
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2R,3R,5R)-2-[(Z)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]methoxymethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(1S,2R,3R,5R)-2-[(Z)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]methoxymethyl]thiophene-2-carboxylic acid (CID 58350081) is 5-[[(1S,2R,3R,5R)-2-[(Z)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]methoxymethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(1S,2R,3R,5R)-2-[(Z)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]methoxymethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(1S,2R,3R,5R)-2-[(Z)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]methoxymethyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(COC[C@@H]2[C@@H](/C=C\Cc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2O)s1.
What is the InChIKey of 5-[[(1S,2R,3R,5R)-2-[(Z)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]methoxymethyl]thiophene-2-carboxylic acid?
The InChIKey is IGNYMEGSYPUIEH-SDPYNCHPSA-N. The full InChI is InChI=1S/C21H22Cl2O5S/c22-13-6-12(7-14(23)8-13)2-1-3-16-17(19(25)9-18(16)24)11-28-10-15-4-5-20(29-15)21(26)27/h1,3-8,16-19,24-25H,2,9-11H2,(H,26,27)/b3-1-/t16-,17-,18-,19-/m1/s1.
What are the key properties of 5-[[(1S,2R,3R,5R)-2-[(Z)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]methoxymethyl]thiophene-2-carboxylic acid?
5-[[(1S,2R,3R,5R)-2-[(Z)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]methoxymethyl]thiophene-2-carboxylic acid has a molecular weight of 457.38 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2R,3R,5R)-2-[(Z)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]methoxymethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 58350081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).