trans-(2R,3R)-3-cyclohexyl-2-[(R)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]cyclopentan-1-one

C26H40O2S — CID 10716831

IUPACtrans-(2R,3R)-3-cyclohexyl-2-[(R)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]cyclopentan-1-one
SMILESCC(C)c1cc(C(C)C)c([S@](=O)[C@H]2C(=O)CC[C@@H]2C2CCCCC2)c(C(C)C)c1
InChIInChI=1S/C26H40O2S/c1-16(2)20-14-22(17(3)4)25(23(15-20)18(5)6)29(28)26-21(12-13-24(26)27)19-10-8-7-9-11-19/h14-19,21,26H,7-13H2,1-6H3/t21-,26-,29+/m1/s1
InChIKeySIRQWHRSMSVTCP-FCTLNWHPSA-N
MW416.67 g/mol
LogP7.09
Rot. Bonds6

About trans-(2R,3R)-3-cyclohexyl-2-[(R)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]cyclopentan-1-one

trans-(2R,3R)-3-cyclohexyl-2-[(R)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]cyclopentan-1-one (PubChem CID 10716831) has the molecular formula C26H40O2S and a molecular weight of 416.67 g/mol. Its IUPAC name is trans-(2R,3R)-3-cyclohexyl-2-[(R)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,3R)-3-cyclohexyl-2-[(R)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]cyclopentan-1-one
PubChem CID10716831
Molecular FormulaC26H40O2S
Molecular Weight416.67 g/mol
Exact Mass416.27
IUPAC Nametrans-(2R,3R)-3-cyclohexyl-2-[(R)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]cyclopentan-1-one
SMILESCC(C)c1cc(C(C)C)c([S@](=O)[C@H]2C(=O)CC[C@@H]2C2CCCCC2)c(C(C)C)c1
InChIInChI=1S/C26H40O2S/c1-16(2)20-14-22(17(3)4)25(23(15-20)18(5)6)29(28)26-21(12-13-24(26)27)19-10-8-7-9-11-19/h14-19,21,26H,7-13H2,1-6H3/t21-,26-,29+/m1/s1
InChIKeySIRQWHRSMSVTCP-FCTLNWHPSA-N
XLogP7.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.67
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(2R,3R)-3-cyclohexyl-2-[(R)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]cyclopentan-1-one?
The IUPAC name of trans-(2R,3R)-3-cyclohexyl-2-[(R)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]cyclopentan-1-one (CID 10716831) is trans-(2R,3R)-3-cyclohexyl-2-[(R)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]cyclopentan-1-one.
What is the SMILES notation for trans-(2R,3R)-3-cyclohexyl-2-[(R)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]cyclopentan-1-one?
The canonical SMILES for trans-(2R,3R)-3-cyclohexyl-2-[(R)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]cyclopentan-1-one is CC(C)c1cc(C(C)C)c([S@](=O)[C@H]2C(=O)CC[C@@H]2C2CCCCC2)c(C(C)C)c1.
What is the InChIKey of trans-(2R,3R)-3-cyclohexyl-2-[(R)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]cyclopentan-1-one?
The InChIKey is SIRQWHRSMSVTCP-FCTLNWHPSA-N. The full InChI is InChI=1S/C26H40O2S/c1-16(2)20-14-22(17(3)4)25(23(15-20)18(5)6)29(28)26-21(12-13-24(26)27)19-10-8-7-9-11-19/h14-19,21,26H,7-13H2,1-6H3/t21-,26-,29+/m1/s1.
What are the key properties of trans-(2R,3R)-3-cyclohexyl-2-[(R)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]cyclopentan-1-one?
trans-(2R,3R)-3-cyclohexyl-2-[(R)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]cyclopentan-1-one has a molecular weight of 416.67 g/mol, XLogP of 7.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3R)-3-cyclohexyl-2-[(R)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]cyclopentan-1-one is sourced from PubChem (CID 10716831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).