ethyl 2-(benzenesulfinyl)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexyl]acetate

C32H55FO5SSi2 — CID 10326631

IUPACethyl 2-(benzenesulfinyl)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexyl]acetate
SMILESC=C1C(C(C(=O)OCC)S(=O)c2ccccc2)C[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/c1-13-36-30(34)29(39(35)24-18-15-14-16-19-24)26-22-27(37-40(9,10)31(3,4)5)25(20-17-21-33)28(23(26)2)38-41(11,12)32(6,7)8/h14-16,18-19,25-29H,2,13,17,20-22H2,1,3-12H3/t25-,26?,27-,28+,29?,39?/m1/s1
InChIKeyXNTFCSPDHRMXQU-HOJRQFOTSA-N
MW627.02 g/mol
LogP8.45
Rot. Bonds12

About ethyl 2-(benzenesulfinyl)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexyl]acetate

ethyl 2-(benzenesulfinyl)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexyl]acetate (PubChem CID 10326631) has the molecular formula C32H55FO5SSi2 and a molecular weight of 627.02 g/mol. Its IUPAC name is ethyl 2-(benzenesulfinyl)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfinyl)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexyl]acetate
PubChem CID10326631
Molecular FormulaC32H55FO5SSi2
Molecular Weight627.02 g/mol
Exact Mass626.33
IUPAC Nameethyl 2-(benzenesulfinyl)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexyl]acetate
SMILESC=C1C(C(C(=O)OCC)S(=O)c2ccccc2)C[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/c1-13-36-30(34)29(39(35)24-18-15-14-16-19-24)26-22-27(37-40(9,10)31(3,4)5)25(20-17-21-33)28(23(26)2)38-41(11,12)32(6,7)8/h14-16,18-19,25-29H,2,13,17,20-22H2,1,3-12H3/t25-,26?,27-,28+,29?,39?/m1/s1
InChIKeyXNTFCSPDHRMXQU-HOJRQFOTSA-N
XLogP8.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.02
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-(benzenesulfinyl)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexyl]acetate with MolForge

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Related Compounds

(3aR,6S,7aR)-3-(benzenesulfinylmethyl)-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
CID 10906243
methyl 2-[(2R,4S,6S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-phenylsulfanyloxan-4-yl]acetate
CID 11080655
ethyl 2-(benzenesulfinyl)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl]acetate
CID 11124620
ethyl 2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl]-2-phenylsulfanylacetate
CID 11146054

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfinyl)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexyl]acetate?
The IUPAC name of ethyl 2-(benzenesulfinyl)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexyl]acetate (CID 10326631) is ethyl 2-(benzenesulfinyl)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexyl]acetate.
What is the SMILES notation for ethyl 2-(benzenesulfinyl)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexyl]acetate?
The canonical SMILES for ethyl 2-(benzenesulfinyl)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexyl]acetate is C=C1C(C(C(=O)OCC)S(=O)c2ccccc2)C[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 ethyl 2-(benzenesulfinyl)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexyl]acetate?
The InChIKey is XNTFCSPDHRMXQU-HOJRQFOTSA-N. The full InChI is InChI=1S/C32H55FO5SSi2/c1-13-36-30(34)29(39(35)24-18-15-14-16-19-24)26-22-27(37-40(9,10)31(3,4)5)25(20-17-21-33)28(23(26)2)38-41(11,12)32(6,7)8/h14-16,18-19,25-29H,2,13,17,20-22H2,1,3-12H3/t25-,26?,27-,28+,29?,39?/m1/s1.
What are the key properties of ethyl 2-(benzenesulfinyl)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexyl]acetate?
ethyl 2-(benzenesulfinyl)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexyl]acetate has a molecular weight of 627.02 g/mol, XLogP of 8.45, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfinyl)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(3-fluoropropyl)-2-methylidenecyclohexyl]acetate is sourced from PubChem (CID 10326631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).