cis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one;(E)-9-methyldec-3-ene-2,8-dione

C27H38O6S — CID 161153593

IUPACcis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one;(E)-9-methyldec-3-ene-2,8-dione
SMILESCC(=O)/C=C/CCCC(=O)C(C)C.CC(=O)C[C@H]1CCCC(=O)[C@]1(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H20O4S.C11H18O2/c1-12(17)11-13-7-6-10-15(18)16(13,2)21(19,20)14-8-4-3-5-9-14;1-9(2)11(13)8-6-4-5-7-10(3)12/h3-5,8-9,13H,6-7,10-11H2,1-2H3;5,7,9H,4,6,8H2,1-3H3/b;7-5+/t13-,16-;/m1./s1
InChIKeyUOZVYVRWYJKHJS-SSIGYUGPSA-N
MW490.66 g/mol
LogP5.09
Rot. Bonds10

About cis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one;(E)-9-methyldec-3-ene-2,8-dione

cis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one;(E)-9-methyldec-3-ene-2,8-dione (PubChem CID 161153593) has the molecular formula C27H38O6S and a molecular weight of 490.66 g/mol. Its IUPAC name is cis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one;(E)-9-methyldec-3-ene-2,8-dione.

Molecular Properties

Compound Namecis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one;(E)-9-methyldec-3-ene-2,8-dione
PubChem CID161153593
Molecular FormulaC27H38O6S
Molecular Weight490.66 g/mol
Exact Mass490.24
IUPAC Namecis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one;(E)-9-methyldec-3-ene-2,8-dione
SMILESCC(=O)/C=C/CCCC(=O)C(C)C.CC(=O)C[C@H]1CCCC(=O)[C@]1(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H20O4S.C11H18O2/c1-12(17)11-13-7-6-10-15(18)16(13,2)21(19,20)14-8-4-3-5-9-14;1-9(2)11(13)8-6-4-5-7-10(3)12/h3-5,8-9,13H,6-7,10-11H2,1-2H3;5,7,9H,4,6,8H2,1-3H3/b;7-5+/t13-,16-;/m1./s1
InChIKeyUOZVYVRWYJKHJS-SSIGYUGPSA-N
XLogP5.09
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.66
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one;(E)-9-methyldec-3-ene-2,8-dione?
The IUPAC name of cis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one;(E)-9-methyldec-3-ene-2,8-dione (CID 161153593) is cis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one;(E)-9-methyldec-3-ene-2,8-dione.
What is the SMILES notation for cis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one;(E)-9-methyldec-3-ene-2,8-dione?
The canonical SMILES for cis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one;(E)-9-methyldec-3-ene-2,8-dione is CC(=O)/C=C/CCCC(=O)C(C)C.CC(=O)C[C@H]1CCCC(=O)[C@]1(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of cis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one;(E)-9-methyldec-3-ene-2,8-dione?
The InChIKey is UOZVYVRWYJKHJS-SSIGYUGPSA-N. The full InChI is InChI=1S/C16H20O4S.C11H18O2/c1-12(17)11-13-7-6-10-15(18)16(13,2)21(19,20)14-8-4-3-5-9-14;1-9(2)11(13)8-6-4-5-7-10(3)12/h3-5,8-9,13H,6-7,10-11H2,1-2H3;5,7,9H,4,6,8H2,1-3H3/b;7-5+/t13-,16-;/m1./s1.
What are the key properties of cis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one;(E)-9-methyldec-3-ene-2,8-dione?
cis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one;(E)-9-methyldec-3-ene-2,8-dione has a molecular weight of 490.66 g/mol, XLogP of 5.09, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(2-oxopropyl)cyclohexan-1-one;(E)-9-methyldec-3-ene-2,8-dione is sourced from PubChem (CID 161153593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).