(2R,3R)-2-(hydroxymethyl)-3-[(Z)-1-(4-methylphenyl)sulfinyl-2-phenylethenyl]heptanal

C23H28O3S — CID 102034953

IUPAC(2R,3R)-2-(hydroxymethyl)-3-[(Z)-1-(4-methylphenyl)sulfinyl-2-phenylethenyl]heptanal
SMILESCCCC[C@@H](/C(=C/c1ccccc1)S(=O)c1ccc(C)cc1)[C@@H](C=O)CO
InChIInChI=1S/C23H28O3S/c1-3-4-10-22(20(16-24)17-25)23(15-19-8-6-5-7-9-19)27(26)21-13-11-18(2)12-14-21/h5-9,11-16,20,22,25H,3-4,10,17H2,1-2H3/b23-15-/t20-,22+,27?/m0/s1
InChIKeyWZOQWOPEPYAMDF-UMSHIVRCSA-N
MW384.54 g/mol
LogP4.76
Rot. Bonds10

About (2R,3R)-2-(hydroxymethyl)-3-[(Z)-1-(4-methylphenyl)sulfinyl-2-phenylethenyl]heptanal

(2R,3R)-2-(hydroxymethyl)-3-[(Z)-1-(4-methylphenyl)sulfinyl-2-phenylethenyl]heptanal (PubChem CID 102034953) has the molecular formula C23H28O3S and a molecular weight of 384.54 g/mol. Its IUPAC name is (2R,3R)-2-(hydroxymethyl)-3-[(Z)-1-(4-methylphenyl)sulfinyl-2-phenylethenyl]heptanal.

Molecular Properties

Compound Name(2R,3R)-2-(hydroxymethyl)-3-[(Z)-1-(4-methylphenyl)sulfinyl-2-phenylethenyl]heptanal
PubChem CID102034953
Molecular FormulaC23H28O3S
Molecular Weight384.54 g/mol
Exact Mass384.18
IUPAC Name(2R,3R)-2-(hydroxymethyl)-3-[(Z)-1-(4-methylphenyl)sulfinyl-2-phenylethenyl]heptanal
SMILESCCCC[C@@H](/C(=C/c1ccccc1)S(=O)c1ccc(C)cc1)[C@@H](C=O)CO
InChIInChI=1S/C23H28O3S/c1-3-4-10-22(20(16-24)17-25)23(15-19-8-6-5-7-9-19)27(26)21-13-11-18(2)12-14-21/h5-9,11-16,20,22,25H,3-4,10,17H2,1-2H3/b23-15-/t20-,22+,27?/m0/s1
InChIKeyWZOQWOPEPYAMDF-UMSHIVRCSA-N
XLogP4.76
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.54
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[(Z)-1-[(S)-(4-methylphenyl)sulfinyl]-2-phenylethenyl]heptanal
CID 11256752
(Z,2S,5R)-3-(4-methylphenyl)sulfinyl-2-phenylnon-3-en-5-ol
CID 102376307
(Z,1S)-2-(4-methylphenyl)sulfinyl-1-phenylhept-2-en-1-ol
CID 101210456
(Z,5S,8R)-8-methyl-7-(4-methylphenyl)sulfinyldodec-6-en-5-ol
CID 102376298
(Z,5S,8R)-8-ethyl-7-(4-methylphenyl)sulfinyldodec-6-en-5-ol
CID 102376299
(E,1S)-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-yl-3-phenylprop-2-en-1-ol
CID 100944101
1-methyl-4-[(R)-[(Z,2S)-2-phenylhex-3-en-3-yl]sulfinyl]benzene
CID 10780444
1-methyl-4-[(E,2S)-2-phenylhex-3-en-3-yl]sulfinylbenzene
CID 14815272
[(Z)-1-(4-methylphenyl)sulfinylhept-1-enyl]-triphenylstannane
CID 177405788
1-[(R)-[(E)-1-fluoro-2-(4-phenylphenyl)ethenyl]sulfinyl]-4-methylbenzene
CID 11914677
1-methyl-4-[(R)-[(Z)-2-[(E)-2-phenylethenyl]hex-1-enyl]sulfinyl]benzene
CID 11809512
1-[(S)-[(Z)-1-chloro-2-phenylhex-1-enyl]sulfinyl]-4-methylbenzene
CID 134875983

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(hydroxymethyl)-3-[(Z)-1-(4-methylphenyl)sulfinyl-2-phenylethenyl]heptanal?
The IUPAC name of (2R,3R)-2-(hydroxymethyl)-3-[(Z)-1-(4-methylphenyl)sulfinyl-2-phenylethenyl]heptanal (CID 102034953) is (2R,3R)-2-(hydroxymethyl)-3-[(Z)-1-(4-methylphenyl)sulfinyl-2-phenylethenyl]heptanal.
What is the SMILES notation for (2R,3R)-2-(hydroxymethyl)-3-[(Z)-1-(4-methylphenyl)sulfinyl-2-phenylethenyl]heptanal?
The canonical SMILES for (2R,3R)-2-(hydroxymethyl)-3-[(Z)-1-(4-methylphenyl)sulfinyl-2-phenylethenyl]heptanal is CCCC[C@@H](/C(=C/c1ccccc1)S(=O)c1ccc(C)cc1)[C@@H](C=O)CO.
What is the InChIKey of (2R,3R)-2-(hydroxymethyl)-3-[(Z)-1-(4-methylphenyl)sulfinyl-2-phenylethenyl]heptanal?
The InChIKey is WZOQWOPEPYAMDF-UMSHIVRCSA-N. The full InChI is InChI=1S/C23H28O3S/c1-3-4-10-22(20(16-24)17-25)23(15-19-8-6-5-7-9-19)27(26)21-13-11-18(2)12-14-21/h5-9,11-16,20,22,25H,3-4,10,17H2,1-2H3/b23-15-/t20-,22+,27?/m0/s1.
What are the key properties of (2R,3R)-2-(hydroxymethyl)-3-[(Z)-1-(4-methylphenyl)sulfinyl-2-phenylethenyl]heptanal?
(2R,3R)-2-(hydroxymethyl)-3-[(Z)-1-(4-methylphenyl)sulfinyl-2-phenylethenyl]heptanal has a molecular weight of 384.54 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(hydroxymethyl)-3-[(Z)-1-(4-methylphenyl)sulfinyl-2-phenylethenyl]heptanal is sourced from PubChem (CID 102034953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).