(4S,5R)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-phenylsulfanyloxolan-2-one

C20H28O3S — CID 6711510

IUPAC(4S,5R)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-phenylsulfanyloxolan-2-one
SMILESCC1CCC(C(C)C)C(O[C@@H]2OC(=O)C[C@@H]2Sc2ccccc2)C1
InChIInChI=1S/C20H28O3S/c1-13(2)16-10-9-14(3)11-17(16)22-20-18(12-19(21)23-20)24-15-7-5-4-6-8-15/h4-8,13-14,16-18,20H,9-12H2,1-3H3/t14?,16?,17?,18-,20+/m0/s1
InChIKeyXGLWGCATXFVQIR-NUUCADPSSA-N
MW348.51 g/mol
LogP4.90
Rot. Bonds5

About (4S,5R)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-phenylsulfanyloxolan-2-one

(4S,5R)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-phenylsulfanyloxolan-2-one (PubChem CID 6711510) has the molecular formula C20H28O3S and a molecular weight of 348.51 g/mol. Its IUPAC name is (4S,5R)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-phenylsulfanyloxolan-2-one
PubChem CID6711510
Molecular FormulaC20H28O3S
Molecular Weight348.51 g/mol
Exact Mass348.18
IUPAC Name(4S,5R)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-phenylsulfanyloxolan-2-one
SMILESCC1CCC(C(C)C)C(O[C@@H]2OC(=O)C[C@@H]2Sc2ccccc2)C1
InChIInChI=1S/C20H28O3S/c1-13(2)16-10-9-14(3)11-17(16)22-20-18(12-19(21)23-20)24-15-7-5-4-6-8-15/h4-8,13-14,16-18,20H,9-12H2,1-3H3/t14?,16?,17?,18-,20+/m0/s1
InChIKeyXGLWGCATXFVQIR-NUUCADPSSA-N
XLogP4.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-phenylsulfanyloxolan-2-one?
The IUPAC name of (4S,5R)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-phenylsulfanyloxolan-2-one (CID 6711510) is (4S,5R)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (4S,5R)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-phenylsulfanyloxolan-2-one?
The canonical SMILES for (4S,5R)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-phenylsulfanyloxolan-2-one is CC1CCC(C(C)C)C(O[C@@H]2OC(=O)C[C@@H]2Sc2ccccc2)C1.
What is the InChIKey of (4S,5R)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-phenylsulfanyloxolan-2-one?
The InChIKey is XGLWGCATXFVQIR-NUUCADPSSA-N. The full InChI is InChI=1S/C20H28O3S/c1-13(2)16-10-9-14(3)11-17(16)22-20-18(12-19(21)23-20)24-15-7-5-4-6-8-15/h4-8,13-14,16-18,20H,9-12H2,1-3H3/t14?,16?,17?,18-,20+/m0/s1.
What are the key properties of (4S,5R)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-phenylsulfanyloxolan-2-one?
(4S,5R)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-phenylsulfanyloxolan-2-one has a molecular weight of 348.51 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 6711510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).