(E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one

C14H18O2 — CID 12031058

IUPAC(E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one
SMILESCCC(=O)[C@H](C)[C@@H](O)/C=C/c1ccccc1
InChIInChI=1S/C14H18O2/c1-3-13(15)11(2)14(16)10-9-12-7-5-4-6-8-12/h4-11,14,16H,3H2,1-2H3/b10-9+/t11-,14-/m0/s1
InChIKeyWIOSSNYVKJKDAT-FARZUVDMSA-N
MW218.30 g/mol
LogP2.68
Rot. Bonds5

About (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one

(E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one (PubChem CID 12031058) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one.

Molecular Properties

Compound Name(E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one
PubChem CID12031058
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one
SMILESCCC(=O)[C@H](C)[C@@H](O)/C=C/c1ccccc1
InChIInChI=1S/C14H18O2/c1-3-13(15)11(2)14(16)10-9-12-7-5-4-6-8-12/h4-11,14,16H,3H2,1-2H3/b10-9+/t11-,14-/m0/s1
InChIKeyWIOSSNYVKJKDAT-FARZUVDMSA-N
XLogP2.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (E,4R,5S)-5-hydroxy-4-methyl-3-oxo-7-phenylhept-6-enoate
CID 101199751
(E,2R,3R)-3-hydroxy-2-methyl-1,5-diphenylpent-4-en-1-one
CID 15271770
(E,2R,5S,6S)-6-hydroxy-5-methyl-8-phenyl-2-tri(propan-2-yl)silyloxyoct-7-en-4-one
CID 101204238
(E,2S,5R)-6-hydroxy-5-methyl-8-phenyl-2-tri(propan-2-yl)silyloxyoct-7-en-4-one
CID 134931180
benzyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enoate
CID 134904469
(E)-2-methyl-5-phenylpent-4-ene-1,3-diol
CID 89050087
(E)-4-chloro-3-hydroxy-1-phenylnon-1-en-5-one
CID 11242590
(Z,2R)-4-phenylbut-3-en-2-ol
CID 11457765
2-[(E)-1-hydroxy-3-phenylprop-2-enyl]octanoic acid
CID 146374482
(E,3S)-1-phenylpent-1-en-3-ol
CID 10654561
ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
(1E,3R,4R)-4-methyl-1-phenyl-5-phenylsulfanylhexa-1,5-dien-3-ol
CID 101265605

Frequently Asked Questions

What is the IUPAC name of (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one?
The IUPAC name of (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one (CID 12031058) is (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one.
What is the SMILES notation for (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one?
The canonical SMILES for (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one is CCC(=O)[C@H](C)[C@@H](O)/C=C/c1ccccc1.
What is the InChIKey of (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one?
The InChIKey is WIOSSNYVKJKDAT-FARZUVDMSA-N. The full InChI is InChI=1S/C14H18O2/c1-3-13(15)11(2)14(16)10-9-12-7-5-4-6-8-12/h4-11,14,16H,3H2,1-2H3/b10-9+/t11-,14-/m0/s1.
What are the key properties of (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one?
(E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one has a molecular weight of 218.30 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one is sourced from PubChem (CID 12031058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).