(1S,2S,5R,6R)-2-[(Z)-2-(benzenesulfonyl)-2-[dimethyl(phenyl)silyl]ethenyl]-3,7-dioxabicyclo[4.1.0]heptan-5-ol

C21H24O5SSi — CID 102257447

IUPAC(1S,2S,5R,6R)-2-[(Z)-2-(benzenesulfonyl)-2-[dimethyl(phenyl)silyl]ethenyl]-3,7-dioxabicyclo[4.1.0]heptan-5-ol
SMILESC[Si](C)(/C(=C/[C@@H]1OC[C@@H](O)[C@H]2O[C@H]21)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H24O5SSi/c1-28(2,16-11-7-4-8-12-16)19(27(23,24)15-9-5-3-6-10-15)13-18-21-20(26-21)17(22)14-25-18/h3-13,17-18,20-22H,14H2,1-2H3/b19-13+/t17-,18+,20-,21+/m1/s1
InChIKeyKIUYDMAJQZRVIH-QWOIMNHXSA-N
MW416.57 g/mol
LogP2.03
Rot. Bonds5

About (1S,2S,5R,6R)-2-[(Z)-2-(benzenesulfonyl)-2-[dimethyl(phenyl)silyl]ethenyl]-3,7-dioxabicyclo[4.1.0]heptan-5-ol

(1S,2S,5R,6R)-2-[(Z)-2-(benzenesulfonyl)-2-[dimethyl(phenyl)silyl]ethenyl]-3,7-dioxabicyclo[4.1.0]heptan-5-ol (PubChem CID 102257447) has the molecular formula C21H24O5SSi and a molecular weight of 416.57 g/mol. Its IUPAC name is (1S,2S,5R,6R)-2-[(Z)-2-(benzenesulfonyl)-2-[dimethyl(phenyl)silyl]ethenyl]-3,7-dioxabicyclo[4.1.0]heptan-5-ol.

Molecular Properties

Compound Name(1S,2S,5R,6R)-2-[(Z)-2-(benzenesulfonyl)-2-[dimethyl(phenyl)silyl]ethenyl]-3,7-dioxabicyclo[4.1.0]heptan-5-ol
PubChem CID102257447
Molecular FormulaC21H24O5SSi
Molecular Weight416.57 g/mol
Exact Mass416.11
IUPAC Name(1S,2S,5R,6R)-2-[(Z)-2-(benzenesulfonyl)-2-[dimethyl(phenyl)silyl]ethenyl]-3,7-dioxabicyclo[4.1.0]heptan-5-ol
SMILESC[Si](C)(/C(=C/[C@@H]1OC[C@@H](O)[C@H]2O[C@H]21)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H24O5SSi/c1-28(2,16-11-7-4-8-12-16)19(27(23,24)15-9-5-3-6-10-15)13-18-21-20(26-21)17(22)14-25-18/h3-13,17-18,20-22H,14H2,1-2H3/b19-13+/t17-,18+,20-,21+/m1/s1
InChIKeyKIUYDMAJQZRVIH-QWOIMNHXSA-N
XLogP2.03
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,5R,6R)-2-[(Z)-2-(benzenesulfonyl)-2-[dimethyl(phenyl)silyl]ethenyl]-3,7-dioxabicyclo[4.1.0]heptan-5-ol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R)-2-[(Z)-2-(benzenesulfonyl)-2-[dimethyl(phenyl)silyl]ethenyl]-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
The IUPAC name of (1S,2S,5R,6R)-2-[(Z)-2-(benzenesulfonyl)-2-[dimethyl(phenyl)silyl]ethenyl]-3,7-dioxabicyclo[4.1.0]heptan-5-ol (CID 102257447) is (1S,2S,5R,6R)-2-[(Z)-2-(benzenesulfonyl)-2-[dimethyl(phenyl)silyl]ethenyl]-3,7-dioxabicyclo[4.1.0]heptan-5-ol.
What is the SMILES notation for (1S,2S,5R,6R)-2-[(Z)-2-(benzenesulfonyl)-2-[dimethyl(phenyl)silyl]ethenyl]-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
The canonical SMILES for (1S,2S,5R,6R)-2-[(Z)-2-(benzenesulfonyl)-2-[dimethyl(phenyl)silyl]ethenyl]-3,7-dioxabicyclo[4.1.0]heptan-5-ol is C[Si](C)(/C(=C/[C@@H]1OC[C@@H](O)[C@H]2O[C@H]21)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,2S,5R,6R)-2-[(Z)-2-(benzenesulfonyl)-2-[dimethyl(phenyl)silyl]ethenyl]-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
The InChIKey is KIUYDMAJQZRVIH-QWOIMNHXSA-N. The full InChI is InChI=1S/C21H24O5SSi/c1-28(2,16-11-7-4-8-12-16)19(27(23,24)15-9-5-3-6-10-15)13-18-21-20(26-21)17(22)14-25-18/h3-13,17-18,20-22H,14H2,1-2H3/b19-13+/t17-,18+,20-,21+/m1/s1.
What are the key properties of (1S,2S,5R,6R)-2-[(Z)-2-(benzenesulfonyl)-2-[dimethyl(phenyl)silyl]ethenyl]-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
(1S,2S,5R,6R)-2-[(Z)-2-(benzenesulfonyl)-2-[dimethyl(phenyl)silyl]ethenyl]-3,7-dioxabicyclo[4.1.0]heptan-5-ol has a molecular weight of 416.57 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R)-2-[(Z)-2-(benzenesulfonyl)-2-[dimethyl(phenyl)silyl]ethenyl]-3,7-dioxabicyclo[4.1.0]heptan-5-ol is sourced from PubChem (CID 102257447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).