[(1R,5R,6R)-2-[[(E)-2-(benzenesulfinyl)-1-ethoxyethenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-fluoropropyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane

C32H55FO5SSi2 — CID 10009137

IUPAC[(1R,5R,6R)-2-[[(E)-2-(benzenesulfinyl)-1-ethoxyethenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-fluoropropyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane
SMILESCCO/C(=C\S(=O)c1ccccc1)OCC1=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCF)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H55FO5SSi2/c1-12-35-29(24-39(34)26-17-14-13-15-18-26)36-23-25-20-21-28(37-40(8,9)31(2,3)4)27(19-16-22-33)30(25)38-41(10,11)32(5,6)7/h13-15,17-18,20,24,27-28,30H,12,16,19,21-23H2,1-11H3/b29-24+/t27-,28-,30+,39?/m1/s1
InChIKeyRTECOBAYNCPCOW-MWGVRPPXSA-N
MW627.02 g/mol
LogP9.12
Rot. Bonds14

About [(1R,5R,6R)-2-[[(E)-2-(benzenesulfinyl)-1-ethoxyethenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-fluoropropyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane

[(1R,5R,6R)-2-[[(E)-2-(benzenesulfinyl)-1-ethoxyethenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-fluoropropyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10009137) has the molecular formula C32H55FO5SSi2 and a molecular weight of 627.02 g/mol. Its IUPAC name is [(1R,5R,6R)-2-[[(E)-2-(benzenesulfinyl)-1-ethoxyethenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-fluoropropyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,5R,6R)-2-[[(E)-2-(benzenesulfinyl)-1-ethoxyethenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-fluoropropyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane
PubChem CID10009137
Molecular FormulaC32H55FO5SSi2
Molecular Weight627.02 g/mol
Exact Mass626.33
IUPAC Name[(1R,5R,6R)-2-[[(E)-2-(benzenesulfinyl)-1-ethoxyethenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-fluoropropyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane
SMILESCCO/C(=C\S(=O)c1ccccc1)OCC1=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCF)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H55FO5SSi2/c1-12-35-29(24-39(34)26-17-14-13-15-18-26)36-23-25-20-21-28(37-40(8,9)31(2,3)4)27(19-16-22-33)30(25)38-41(10,11)32(5,6)7/h13-15,17-18,20,24,27-28,30H,12,16,19,21-23H2,1-11H3/b29-24+/t27-,28-,30+,39?/m1/s1
InChIKeyRTECOBAYNCPCOW-MWGVRPPXSA-N
XLogP9.12
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.02
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(9E,13E)-8-((4R,5S)-4,5-dimethyl-6-methylene-5-((phenylsulfonyl)methyl)cyclohex-1-en-1-yl)-2,2,10,14,17,17,18,18-octamethyl-5,7,16-trioxa-2,17-disilanonadeca-9,13-diene
CID 133083318
[(E,2R,5S,7S)-10-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,8-dimethyldec-8-enoxy]-triethylsilane
CID 11966453
[(5S,8S,9R,10E)-6-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-12-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,3-dimethoxy-5,9,10-trimethyltrideca-10,12-dienoxy]-tri(propan-2-yl)silane
CID 44521786

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6R)-2-[[(E)-2-(benzenesulfinyl)-1-ethoxyethenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-fluoropropyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,5R,6R)-2-[[(E)-2-(benzenesulfinyl)-1-ethoxyethenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-fluoropropyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane (CID 10009137) is [(1R,5R,6R)-2-[[(E)-2-(benzenesulfinyl)-1-ethoxyethenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-fluoropropyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,5R,6R)-2-[[(E)-2-(benzenesulfinyl)-1-ethoxyethenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-fluoropropyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,5R,6R)-2-[[(E)-2-(benzenesulfinyl)-1-ethoxyethenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-fluoropropyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane is CCO/C(=C\S(=O)c1ccccc1)OCC1=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCF)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1R,5R,6R)-2-[[(E)-2-(benzenesulfinyl)-1-ethoxyethenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-fluoropropyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is RTECOBAYNCPCOW-MWGVRPPXSA-N. The full InChI is InChI=1S/C32H55FO5SSi2/c1-12-35-29(24-39(34)26-17-14-13-15-18-26)36-23-25-20-21-28(37-40(8,9)31(2,3)4)27(19-16-22-33)30(25)38-41(10,11)32(5,6)7/h13-15,17-18,20,24,27-28,30H,12,16,19,21-23H2,1-11H3/b29-24+/t27-,28-,30+,39?/m1/s1.
What are the key properties of [(1R,5R,6R)-2-[[(E)-2-(benzenesulfinyl)-1-ethoxyethenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-fluoropropyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane?
[(1R,5R,6R)-2-[[(E)-2-(benzenesulfinyl)-1-ethoxyethenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-fluoropropyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 627.02 g/mol, XLogP of 9.12, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6R)-2-[[(E)-2-(benzenesulfinyl)-1-ethoxyethenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-fluoropropyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10009137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).