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

C36H45IO7SSi — CID 23862097

IUPAC4-[(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
SMILESCC/C(=C\c1cc(I)c(O)c(OC)c1)CC[C@@H](O)C1=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CS(=O)(=O)[C@H]1CO
InChIInChI=1S/C36H45IO7SSi/c1-6-25(19-26-20-30(37)35(40)32(21-26)43-5)17-18-31(39)34-27(24-45(41,42)33(34)22-38)23-44-46(36(2,3)4,28-13-9-7-10-14-28)29-15-11-8-12-16-29/h7-16,19-21,31,33,38-40H,6,17-18,22-24H2,1-5H3/b25-19+/t31-,33+/m1/s1
InChIKeyPJVQRMLVFUJCCR-KBHQSTKMSA-N
MW776.81 g/mol
LogP5.60
Rot. Bonds13

About 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

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 (PubChem CID 23862097) has the molecular formula C36H45IO7SSi and a molecular weight of 776.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID23862097
Molecular FormulaC36H45IO7SSi
Molecular Weight776.81 g/mol
Exact Mass776.17
IUPAC Name4-[(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
SMILESCC/C(=C\c1cc(I)c(O)c(OC)c1)CC[C@@H](O)C1=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CS(=O)(=O)[C@H]1CO
InChIInChI=1S/C36H45IO7SSi/c1-6-25(19-26-20-30(37)35(40)32(21-26)43-5)17-18-31(39)34-27(24-45(41,42)33(34)22-38)23-44-46(36(2,3)4,28-13-9-7-10-14-28)29-15-11-8-12-16-29/h7-16,19-21,31,33,38-40H,6,17-18,22-24H2,1-5H3/b25-19+/t31-,33+/m1/s1
InChIKeyPJVQRMLVFUJCCR-KBHQSTKMSA-N
XLogP5.60
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.81
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C(=C\c1cc(I)c(O)c(OC)c1)CC[C@@H](O)C1=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CS(=O)(=O)[C@H]1CO.
What is the InChIKey of 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?
The InChIKey is PJVQRMLVFUJCCR-KBHQSTKMSA-N. The full InChI is InChI=1S/C36H45IO7SSi/c1-6-25(19-26-20-30(37)35(40)32(21-26)43-5)17-18-31(39)34-27(24-45(41,42)33(34)22-38)23-44-46(36(2,3)4,28-13-9-7-10-14-28)29-15-11-8-12-16-29/h7-16,19-21,31,33,38-40H,6,17-18,22-24H2,1-5H3/b25-19+/t31-,33+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 776.81 g/mol, XLogP of 5.60, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23862097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).