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

C20H28O5S — CID 23804889

IUPAC2-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol
SMILESCCCC1=C([C@H](O)CC/C(C)=C/c2ccccc2O)[C@H](CO)S(=O)(=O)C1
InChIInChI=1S/C20H28O5S/c1-3-6-16-13-26(24,25)19(12-21)20(16)18(23)10-9-14(2)11-15-7-4-5-8-17(15)22/h4-5,7-8,11,18-19,21-23H,3,6,9-10,12-13H2,1-2H3/b14-11+/t18-,19+/m1/s1
InChIKeyXXBJMWSHKMGMBG-YYYKYCEESA-N
MW380.51 g/mol
LogP2.82
Rot. Bonds8

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

2-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol (PubChem CID 23804889) has the molecular formula C20H28O5S and a molecular weight of 380.51 g/mol. Its IUPAC name is 2-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol.

Molecular Properties

Compound Name2-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol
PubChem CID23804889
Molecular FormulaC20H28O5S
Molecular Weight380.51 g/mol
Exact Mass380.17
IUPAC Name2-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol
SMILESCCCC1=C([C@H](O)CC/C(C)=C/c2ccccc2O)[C@H](CO)S(=O)(=O)C1
InChIInChI=1S/C20H28O5S/c1-3-6-16-13-26(24,25)19(12-21)20(16)18(23)10-9-14(2)11-15-7-4-5-8-17(15)22/h4-5,7-8,11,18-19,21-23H,3,6,9-10,12-13H2,1-2H3/b14-11+/t18-,19+/m1/s1
InChIKeyXXBJMWSHKMGMBG-YYYKYCEESA-N
XLogP2.82
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-(phenoxymethyl)-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol
CID 23775809
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
4-[(E,5R)-2-ethyl-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]pent-1-enyl]-2-fluorophenol
CID 23945796
2-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]phenol
CID 135598395
3-chloro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol
CID 135775483
3-chloro-4-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propan-2-yl-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol
CID 23973870
2-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-methylbut-1-enyl]phenol
CID 23775777
4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2,6-dimethylphenol
CID 135779499
methyl (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
CID 23776255
(3aS,4R,7aR)-5-[(E,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23918391
4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-(phenoxymethyl)-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol
CID 135811006
4-[(E,5R)-5-[(2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-ethyl-5-hydroxypent-1-enyl]-2-iodo-6-methoxyphenol
CID 23862097

Frequently Asked Questions

What is the IUPAC name of 2-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol?
The IUPAC name of 2-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol (CID 23804889) is 2-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol.
What is the SMILES notation for 2-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol?
The canonical SMILES for 2-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol is CCCC1=C([C@H](O)CC/C(C)=C/c2ccccc2O)[C@H](CO)S(=O)(=O)C1.
What is the InChIKey of 2-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol?
The InChIKey is XXBJMWSHKMGMBG-YYYKYCEESA-N. The full InChI is InChI=1S/C20H28O5S/c1-3-6-16-13-26(24,25)19(12-21)20(16)18(23)10-9-14(2)11-15-7-4-5-8-17(15)22/h4-5,7-8,11,18-19,21-23H,3,6,9-10,12-13H2,1-2H3/b14-11+/t18-,19+/m1/s1.
What are the key properties of 2-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol?
2-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol has a molecular weight of 380.51 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol is sourced from PubChem (CID 23804889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).