3-chloro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-phenylpent-1-enyl]phenol

C25H29ClO5S — CID 23775819

IUPAC3-chloro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-phenylpent-1-enyl]phenol
SMILESCCCC1=C([C@H](O)CC/C(=C/c2ccc(O)cc2Cl)c2ccccc2)[C@H](CO)S(=O)(=O)C1
InChIInChI=1S/C25H29ClO5S/c1-2-6-20-16-32(30,31)24(15-27)25(20)23(29)12-10-18(17-7-4-3-5-8-17)13-19-9-11-21(28)14-22(19)26/h3-5,7-9,11,13-14,23-24,27-29H,2,6,10,12,15-16H2,1H3/b18-13-/t23-,24+/m1/s1
InChIKeyXIJBQIVTLPMDGV-UOTMXHAUSA-N
MW477.02 g/mol
LogP4.61
Rot. Bonds9

About 3-chloro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-phenylpent-1-enyl]phenol

3-chloro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-phenylpent-1-enyl]phenol (PubChem CID 23775819) has the molecular formula C25H29ClO5S and a molecular weight of 477.02 g/mol. Its IUPAC name is 3-chloro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-phenylpent-1-enyl]phenol.

Molecular Properties

Compound Name3-chloro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-phenylpent-1-enyl]phenol
PubChem CID23775819
Molecular FormulaC25H29ClO5S
Molecular Weight477.02 g/mol
Exact Mass476.14
IUPAC Name3-chloro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-phenylpent-1-enyl]phenol
SMILESCCCC1=C([C@H](O)CC/C(=C/c2ccc(O)cc2Cl)c2ccccc2)[C@H](CO)S(=O)(=O)C1
InChIInChI=1S/C25H29ClO5S/c1-2-6-20-16-32(30,31)24(15-27)25(20)23(29)12-10-18(17-7-4-3-5-8-17)13-19-9-11-21(28)14-22(19)26/h3-5,7-9,11,13-14,23-24,27-29H,2,6,10,12,15-16H2,1H3/b18-13-/t23-,24+/m1/s1
InChIKeyXIJBQIVTLPMDGV-UOTMXHAUSA-N
XLogP4.61
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.02
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-phenylpent-1-enyl]phenol?
The IUPAC name of 3-chloro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-phenylpent-1-enyl]phenol (CID 23775819) is 3-chloro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-phenylpent-1-enyl]phenol.
What is the SMILES notation for 3-chloro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-phenylpent-1-enyl]phenol?
The canonical SMILES for 3-chloro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-phenylpent-1-enyl]phenol is CCCC1=C([C@H](O)CC/C(=C/c2ccc(O)cc2Cl)c2ccccc2)[C@H](CO)S(=O)(=O)C1.
What is the InChIKey of 3-chloro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-phenylpent-1-enyl]phenol?
The InChIKey is XIJBQIVTLPMDGV-UOTMXHAUSA-N. The full InChI is InChI=1S/C25H29ClO5S/c1-2-6-20-16-32(30,31)24(15-27)25(20)23(29)12-10-18(17-7-4-3-5-8-17)13-19-9-11-21(28)14-22(19)26/h3-5,7-9,11,13-14,23-24,27-29H,2,6,10,12,15-16H2,1H3/b18-13-/t23-,24+/m1/s1.
What are the key properties of 3-chloro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-phenylpent-1-enyl]phenol?
3-chloro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-phenylpent-1-enyl]phenol has a molecular weight of 477.02 g/mol, XLogP of 4.61, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-phenylpent-1-enyl]phenol is sourced from PubChem (CID 23775819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).