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]-2-iodo-6-methoxyphenol

C29H30INO7S — CID 135787202

IUPAC4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-(phenoxymethyl)-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]-2-iodo-6-methoxyphenol
SMILESCOc1cc(/C=C(/CC[C@@H](O)C2=C(COc3ccccc3)CS(=O)(=O)[C@H]2CO)c2ccccn2)cc(I)c1O
InChIInChI=1S/C29H30INO7S/c1-37-26-15-19(14-23(30)29(26)34)13-20(24-9-5-6-12-31-24)10-11-25(33)28-21(18-39(35,36)27(28)16-32)17-38-22-7-3-2-4-8-22/h2-9,12-15,25,27,32-34H,10-11,16-18H2,1H3/b20-13-/t25-,27+/m1/s1
InChIKeyMLGMVYYRAKFACB-OUIBSTCDSA-N
MW663.53 g/mol
LogP4.25
Rot. Bonds11

About 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]-2-iodo-6-methoxyphenol

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]-2-iodo-6-methoxyphenol (PubChem CID 135787202) has the molecular formula C29H30INO7S and a molecular weight of 663.53 g/mol. Its IUPAC name is 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]-2-iodo-6-methoxyphenol.

Molecular Properties

Compound Name4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-(phenoxymethyl)-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]-2-iodo-6-methoxyphenol
PubChem CID135787202
Molecular FormulaC29H30INO7S
Molecular Weight663.53 g/mol
Exact Mass663.08
IUPAC Name4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-(phenoxymethyl)-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]-2-iodo-6-methoxyphenol
SMILESCOc1cc(/C=C(/CC[C@@H](O)C2=C(COc3ccccc3)CS(=O)(=O)[C@H]2CO)c2ccccn2)cc(I)c1O
InChIInChI=1S/C29H30INO7S/c1-37-26-15-19(14-23(30)29(26)34)13-20(24-9-5-6-12-31-24)10-11-25(33)28-21(18-39(35,36)27(28)16-32)17-38-22-7-3-2-4-8-22/h2-9,12-15,25,27,32-34H,10-11,16-18H2,1H3/b20-13-/t25-,27+/m1/s1
InChIKeyMLGMVYYRAKFACB-OUIBSTCDSA-N
XLogP4.25
TPSA126.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.53
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-[(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
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
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
(3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 135744933
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
(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
CID 135555749
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-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
CID 135671053
(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 135760103
4-[(Z)-4-[(2R)-2,5-dihydrofuran-2-yl]-2-pyridin-2-ylbut-1-enyl]-2-iodo-6-methoxyphenol
CID 135775650
(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 135799117

Frequently Asked Questions

What is the IUPAC name of 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]-2-iodo-6-methoxyphenol?
The IUPAC name of 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]-2-iodo-6-methoxyphenol (CID 135787202) is 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]-2-iodo-6-methoxyphenol.
What is the SMILES notation for 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]-2-iodo-6-methoxyphenol?
The canonical SMILES for 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]-2-iodo-6-methoxyphenol is COc1cc(/C=C(/CC[C@@H](O)C2=C(COc3ccccc3)CS(=O)(=O)[C@H]2CO)c2ccccn2)cc(I)c1O.
What is the InChIKey of 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]-2-iodo-6-methoxyphenol?
The InChIKey is MLGMVYYRAKFACB-OUIBSTCDSA-N. The full InChI is InChI=1S/C29H30INO7S/c1-37-26-15-19(14-23(30)29(26)34)13-20(24-9-5-6-12-31-24)10-11-25(33)28-21(18-39(35,36)27(28)16-32)17-38-22-7-3-2-4-8-22/h2-9,12-15,25,27,32-34H,10-11,16-18H2,1H3/b20-13-/t25-,27+/m1/s1.
What are the key properties of 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]-2-iodo-6-methoxyphenol?
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]-2-iodo-6-methoxyphenol has a molecular weight of 663.53 g/mol, XLogP of 4.25, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-2-iodo-6-methoxyphenol is sourced from PubChem (CID 135787202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).