(2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol

C20H36O3SSi — CID 11728725

IUPAC(2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol
SMILESCc1ccc([S@](=O)C[C@H](O)CCC[C@H](C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C20H36O3SSi/c1-16-11-13-19(14-12-16)24(22)15-18(21)10-8-9-17(2)23-25(6,7)20(3,4)5/h11-14,17-18,21H,8-10,15H2,1-7H3/t17-,18+,24+/m0/s1
InChIKeyXUXMXQDHCFUJPR-HOOSLVGPSA-N
MW384.66 g/mol
LogP5.04
Rot. Bonds9

About (2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol

(2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol (PubChem CID 11728725) has the molecular formula C20H36O3SSi and a molecular weight of 384.66 g/mol. Its IUPAC name is (2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol.

Molecular Properties

Compound Name(2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol
PubChem CID11728725
Molecular FormulaC20H36O3SSi
Molecular Weight384.66 g/mol
Exact Mass384.22
IUPAC Name(2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol
SMILESCc1ccc([S@](=O)C[C@H](O)CCC[C@H](C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C20H36O3SSi/c1-16-11-13-19(14-12-16)24(22)15-18(21)10-8-9-17(2)23-25(6,7)20(3,4)5/h11-14,17-18,21H,8-10,15H2,1-7H3/t17-,18+,24+/m0/s1
InChIKeyXUXMXQDHCFUJPR-HOOSLVGPSA-N
XLogP5.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.66
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol?
The IUPAC name of (2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol (CID 11728725) is (2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol.
What is the SMILES notation for (2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol?
The canonical SMILES for (2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol is Cc1ccc([S@](=O)C[C@H](O)CCC[C@H](C)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol?
The InChIKey is XUXMXQDHCFUJPR-HOOSLVGPSA-N. The full InChI is InChI=1S/C20H36O3SSi/c1-16-11-13-19(14-12-16)24(22)15-18(21)10-8-9-17(2)23-25(6,7)20(3,4)5/h11-14,17-18,21H,8-10,15H2,1-7H3/t17-,18+,24+/m0/s1.
What are the key properties of (2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol?
(2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol has a molecular weight of 384.66 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol is sourced from PubChem (CID 11728725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).