(1R,2S,6R)-3-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-ol

C25H44O5SSi2 — CID 15161216

IUPAC(1R,2S,6R)-3-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-ol
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1CC=C(S(=O)(=O)c2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O
InChIInChI=1S/C25H44O5SSi2/c1-24(2,3)32(7,8)29-18-19-16-17-21(31(27,28)20-14-12-11-13-15-20)23(22(19)26)30-33(9,10)25(4,5)6/h11-15,17,19,22-23,26H,16,18H2,1-10H3/t19-,22-,23-/m1/s1
InChIKeySWYBGPGPOUGVKR-UEVCKROQSA-N
MW512.86 g/mol
LogP6.14
Rot. Bonds7

About (1R,2S,6R)-3-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-ol

(1R,2S,6R)-3-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-ol (PubChem CID 15161216) has the molecular formula C25H44O5SSi2 and a molecular weight of 512.86 g/mol. Its IUPAC name is (1R,2S,6R)-3-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1R,2S,6R)-3-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-ol
PubChem CID15161216
Molecular FormulaC25H44O5SSi2
Molecular Weight512.86 g/mol
Exact Mass512.24
IUPAC Name(1R,2S,6R)-3-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-ol
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1CC=C(S(=O)(=O)c2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O
InChIInChI=1S/C25H44O5SSi2/c1-24(2,3)32(7,8)29-18-19-16-17-21(31(27,28)20-14-12-11-13-15-20)23(22(19)26)30-33(9,10)25(4,5)6/h11-15,17,19,22-23,26H,16,18H2,1-10H3/t19-,22-,23-/m1/s1
InChIKeySWYBGPGPOUGVKR-UEVCKROQSA-N
XLogP6.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.86
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (1R,2S,6R)-3-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-ol?
The IUPAC name of (1R,2S,6R)-3-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-ol (CID 15161216) is (1R,2S,6R)-3-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-ol.
What is the SMILES notation for (1R,2S,6R)-3-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-ol?
The canonical SMILES for (1R,2S,6R)-3-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-ol is CC(C)(C)[Si](C)(C)OC[C@H]1CC=C(S(=O)(=O)c2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O.
What is the InChIKey of (1R,2S,6R)-3-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-ol?
The InChIKey is SWYBGPGPOUGVKR-UEVCKROQSA-N. The full InChI is InChI=1S/C25H44O5SSi2/c1-24(2,3)32(7,8)29-18-19-16-17-21(31(27,28)20-14-12-11-13-15-20)23(22(19)26)30-33(9,10)25(4,5)6/h11-15,17,19,22-23,26H,16,18H2,1-10H3/t19-,22-,23-/m1/s1.
What are the key properties of (1R,2S,6R)-3-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-ol?
(1R,2S,6R)-3-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-ol has a molecular weight of 512.86 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R)-3-(benzenesulfonyl)-2-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-ol is sourced from PubChem (CID 15161216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).