(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one

C29H32O2 — CID 167592172

IUPAC(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one
SMILESCC(=O)[C@](C)(CO)CCc1ccc(C)c(/C=C/c2cccc(-c3ccccc3)c2C)c1
InChIInChI=1S/C29H32O2/c1-21-13-14-24(17-18-29(4,20-30)23(3)31)19-27(21)16-15-25-11-8-12-28(22(25)2)26-9-6-5-7-10-26/h5-16,19,30H,17-18,20H2,1-4H3/b16-15+/t29-/m0/s1
InChIKeyGHHADTWSTIMVGM-WYJAOCDSSA-N
MW412.57 g/mol
LogP6.66
Rot. Bonds8

About (3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one

(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one (PubChem CID 167592172) has the molecular formula C29H32O2 and a molecular weight of 412.57 g/mol. Its IUPAC name is (3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one.

Molecular Properties

Compound Name(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one
PubChem CID167592172
Molecular FormulaC29H32O2
Molecular Weight412.57 g/mol
Exact Mass412.24
IUPAC Name(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one
SMILESCC(=O)[C@](C)(CO)CCc1ccc(C)c(/C=C/c2cccc(-c3ccccc3)c2C)c1
InChIInChI=1S/C29H32O2/c1-21-13-14-24(17-18-29(4,20-30)23(3)31)19-27(21)16-15-25-11-8-12-28(22(25)2)26-9-6-5-7-10-26/h5-16,19,30H,17-18,20H2,1-4H3/b16-15+/t29-/m0/s1
InChIKeyGHHADTWSTIMVGM-WYJAOCDSSA-N
XLogP6.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one?
The IUPAC name of (3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one (CID 167592172) is (3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one.
What is the SMILES notation for (3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one?
The canonical SMILES for (3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one is CC(=O)[C@](C)(CO)CCc1ccc(C)c(/C=C/c2cccc(-c3ccccc3)c2C)c1.
What is the InChIKey of (3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one?
The InChIKey is GHHADTWSTIMVGM-WYJAOCDSSA-N. The full InChI is InChI=1S/C29H32O2/c1-21-13-14-24(17-18-29(4,20-30)23(3)31)19-27(21)16-15-25-11-8-12-28(22(25)2)26-9-6-5-7-10-26/h5-16,19,30H,17-18,20H2,1-4H3/b16-15+/t29-/m0/s1.
What are the key properties of (3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one?
(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one has a molecular weight of 412.57 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one is sourced from PubChem (CID 167592172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).