methyl (1R,2R,5R)-2-[1-(benzenesulfonyl)-2-chloroethyl]-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate

C20H29ClO5SSi — CID 134832452

IUPACmethyl (1R,2R,5R)-2-[1-(benzenesulfonyl)-2-chloroethyl]-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](C)C=C[C@H]1C(CCl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H29ClO5SSi/c1-15-11-12-17(20(13-15,19(22)25-2)26-28(3,4)5)18(14-21)27(23,24)16-9-7-6-8-10-16/h6-12,15,17-18H,13-14H2,1-5H3/t15-,17-,18?,20+/m0/s1
InChIKeyRQUWZOLJZOMATL-IJQYIVCCSA-N
MW445.05 g/mol
LogP4.04
Rot. Bonds7

About methyl (1R,2R,5R)-2-[1-(benzenesulfonyl)-2-chloroethyl]-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate

methyl (1R,2R,5R)-2-[1-(benzenesulfonyl)-2-chloroethyl]-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate (PubChem CID 134832452) has the molecular formula C20H29ClO5SSi and a molecular weight of 445.05 g/mol. Its IUPAC name is methyl (1R,2R,5R)-2-[1-(benzenesulfonyl)-2-chloroethyl]-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5R)-2-[1-(benzenesulfonyl)-2-chloroethyl]-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate
PubChem CID134832452
Molecular FormulaC20H29ClO5SSi
Molecular Weight445.05 g/mol
Exact Mass444.12
IUPAC Namemethyl (1R,2R,5R)-2-[1-(benzenesulfonyl)-2-chloroethyl]-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](C)C=C[C@H]1C(CCl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H29ClO5SSi/c1-15-11-12-17(20(13-15,19(22)25-2)26-28(3,4)5)18(14-21)27(23,24)16-9-7-6-8-10-16/h6-12,15,17-18H,13-14H2,1-5H3/t15-,17-,18?,20+/m0/s1
InChIKeyRQUWZOLJZOMATL-IJQYIVCCSA-N
XLogP4.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.05
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,2R,5R)-2-(benzenesulfonylmethyl)-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 134832451

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5R)-2-[1-(benzenesulfonyl)-2-chloroethyl]-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,2R,5R)-2-[1-(benzenesulfonyl)-2-chloroethyl]-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate (CID 134832452) is methyl (1R,2R,5R)-2-[1-(benzenesulfonyl)-2-chloroethyl]-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,5R)-2-[1-(benzenesulfonyl)-2-chloroethyl]-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2R,5R)-2-[1-(benzenesulfonyl)-2-chloroethyl]-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate is COC(=O)[C@@]1(O[Si](C)(C)C)C[C@@H](C)C=C[C@H]1C(CCl)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (1R,2R,5R)-2-[1-(benzenesulfonyl)-2-chloroethyl]-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate?
The InChIKey is RQUWZOLJZOMATL-IJQYIVCCSA-N. The full InChI is InChI=1S/C20H29ClO5SSi/c1-15-11-12-17(20(13-15,19(22)25-2)26-28(3,4)5)18(14-21)27(23,24)16-9-7-6-8-10-16/h6-12,15,17-18H,13-14H2,1-5H3/t15-,17-,18?,20+/m0/s1.
What are the key properties of methyl (1R,2R,5R)-2-[1-(benzenesulfonyl)-2-chloroethyl]-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate?
methyl (1R,2R,5R)-2-[1-(benzenesulfonyl)-2-chloroethyl]-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate has a molecular weight of 445.05 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5R)-2-[1-(benzenesulfonyl)-2-chloroethyl]-5-methyl-1-trimethylsilyloxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134832452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).