(Z,4S)-5-methyl-7-methylsulfonyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]hept-5-en-2-one

C26H42O4S — CID 101123111

IUPAC(Z,4S)-5-methyl-7-methylsulfonyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]hept-5-en-2-one
SMILESCC(=O)C[C@H](O[C@@H](C)c1c(C(C)C)cc(C(C)C)cc1C(C)C)/C(C)=C\CS(C)(=O)=O
InChIInChI=1S/C26H42O4S/c1-16(2)22-14-23(17(3)4)26(24(15-22)18(5)6)21(9)30-25(13-20(8)27)19(7)11-12-31(10,28)29/h11,14-18,21,25H,12-13H2,1-10H3/b19-11-/t21-,25-/m0/s1
InChIKeyNESCFTJRCJFAEC-NPYWNRMPSA-N
MW450.69 g/mol
LogP6.47
Rot. Bonds11

About (Z,4S)-5-methyl-7-methylsulfonyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]hept-5-en-2-one

(Z,4S)-5-methyl-7-methylsulfonyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]hept-5-en-2-one (PubChem CID 101123111) has the molecular formula C26H42O4S and a molecular weight of 450.69 g/mol. Its IUPAC name is (Z,4S)-5-methyl-7-methylsulfonyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]hept-5-en-2-one.

Molecular Properties

Compound Name(Z,4S)-5-methyl-7-methylsulfonyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]hept-5-en-2-one
PubChem CID101123111
Molecular FormulaC26H42O4S
Molecular Weight450.69 g/mol
Exact Mass450.28
IUPAC Name(Z,4S)-5-methyl-7-methylsulfonyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]hept-5-en-2-one
SMILESCC(=O)C[C@H](O[C@@H](C)c1c(C(C)C)cc(C(C)C)cc1C(C)C)/C(C)=C\CS(C)(=O)=O
InChIInChI=1S/C26H42O4S/c1-16(2)22-14-23(17(3)4)26(24(15-22)18(5)6)21(9)30-25(13-20(8)27)19(7)11-12-31(10,28)29/h11,14-18,21,25H,12-13H2,1-10H3/b19-11-/t21-,25-/m0/s1
InChIKeyNESCFTJRCJFAEC-NPYWNRMPSA-N
XLogP6.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.69
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,4S)-5-methyl-7-methylsulfonyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]hept-5-en-2-one?
The IUPAC name of (Z,4S)-5-methyl-7-methylsulfonyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]hept-5-en-2-one (CID 101123111) is (Z,4S)-5-methyl-7-methylsulfonyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]hept-5-en-2-one.
What is the SMILES notation for (Z,4S)-5-methyl-7-methylsulfonyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]hept-5-en-2-one?
The canonical SMILES for (Z,4S)-5-methyl-7-methylsulfonyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]hept-5-en-2-one is CC(=O)C[C@H](O[C@@H](C)c1c(C(C)C)cc(C(C)C)cc1C(C)C)/C(C)=C\CS(C)(=O)=O.
What is the InChIKey of (Z,4S)-5-methyl-7-methylsulfonyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]hept-5-en-2-one?
The InChIKey is NESCFTJRCJFAEC-NPYWNRMPSA-N. The full InChI is InChI=1S/C26H42O4S/c1-16(2)22-14-23(17(3)4)26(24(15-22)18(5)6)21(9)30-25(13-20(8)27)19(7)11-12-31(10,28)29/h11,14-18,21,25H,12-13H2,1-10H3/b19-11-/t21-,25-/m0/s1.
What are the key properties of (Z,4S)-5-methyl-7-methylsulfonyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]hept-5-en-2-one?
(Z,4S)-5-methyl-7-methylsulfonyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]hept-5-en-2-one has a molecular weight of 450.69 g/mol, XLogP of 6.47, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4S)-5-methyl-7-methylsulfonyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]hept-5-en-2-one is sourced from PubChem (CID 101123111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).