(E,2R,5S,6S)-6-hydroxy-5-methyl-8-phenyl-2-tri(propan-2-yl)silyloxyoct-7-en-4-one

C24H40O3Si — CID 101204238

IUPAC(E,2R,5S,6S)-6-hydroxy-5-methyl-8-phenyl-2-tri(propan-2-yl)silyloxyoct-7-en-4-one
SMILESCC(C)[Si](O[C@H](C)CC(=O)[C@@H](C)[C@@H](O)/C=C/c1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C24H40O3Si/c1-17(2)28(18(3)4,19(5)6)27-20(7)16-24(26)21(8)23(25)15-14-22-12-10-9-11-13-22/h9-15,17-21,23,25H,16H2,1-8H3/b15-14+/t20-,21+,23+/m1/s1
InChIKeyMYFMMYLGHVELAL-DVUTXCTHSA-N
MW404.67 g/mol
LogP6.24
Rot. Bonds11

About (E,2R,5S,6S)-6-hydroxy-5-methyl-8-phenyl-2-tri(propan-2-yl)silyloxyoct-7-en-4-one

(E,2R,5S,6S)-6-hydroxy-5-methyl-8-phenyl-2-tri(propan-2-yl)silyloxyoct-7-en-4-one (PubChem CID 101204238) has the molecular formula C24H40O3Si and a molecular weight of 404.67 g/mol. Its IUPAC name is (E,2R,5S,6S)-6-hydroxy-5-methyl-8-phenyl-2-tri(propan-2-yl)silyloxyoct-7-en-4-one.

Molecular Properties

Compound Name(E,2R,5S,6S)-6-hydroxy-5-methyl-8-phenyl-2-tri(propan-2-yl)silyloxyoct-7-en-4-one
PubChem CID101204238
Molecular FormulaC24H40O3Si
Molecular Weight404.67 g/mol
Exact Mass404.27
IUPAC Name(E,2R,5S,6S)-6-hydroxy-5-methyl-8-phenyl-2-tri(propan-2-yl)silyloxyoct-7-en-4-one
SMILESCC(C)[Si](O[C@H](C)CC(=O)[C@@H](C)[C@@H](O)/C=C/c1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C24H40O3Si/c1-17(2)28(18(3)4,19(5)6)27-20(7)16-24(26)21(8)23(25)15-14-22-12-10-9-11-13-22/h9-15,17-21,23,25H,16H2,1-8H3/b15-14+/t20-,21+,23+/m1/s1
InChIKeyMYFMMYLGHVELAL-DVUTXCTHSA-N
XLogP6.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.67
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,2S,5R)-6-hydroxy-5-methyl-8-phenyl-2-tri(propan-2-yl)silyloxyoct-7-en-4-one
CID 134931180
(E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one
CID 12031058
methyl (E,4R,5S)-5-hydroxy-4-methyl-3-oxo-7-phenylhept-6-enoate
CID 101199751
benzyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enoate
CID 134904469
(E,2R,3R)-3-hydroxy-2-methyl-1,5-diphenylpent-4-en-1-one
CID 15271770
(E)-2-methyl-5-phenylpent-4-ene-1,3-diol
CID 89050087
tri(propan-2-yl)silyl (E)-3-phenylprop-2-enoate
CID 11174213
(1E,3R,4R)-4-methyl-1-phenyl-5-phenylsulfanylhexa-1,5-dien-3-ol
CID 101265605
N-[(E,2S,3R)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]acetamide
CID 10752241
(Z,2R)-4-phenylbut-3-en-2-ol
CID 11457765
(E,3R,4S)-5,5-dimethoxy-4-methyl-1-phenylpent-1-en-3-ol
CID 102022397
(E,1S)-1-diethoxyphosphoryl-3-phenylprop-2-en-1-ol
CID 12543687

Frequently Asked Questions

What is the IUPAC name of (E,2R,5S,6S)-6-hydroxy-5-methyl-8-phenyl-2-tri(propan-2-yl)silyloxyoct-7-en-4-one?
The IUPAC name of (E,2R,5S,6S)-6-hydroxy-5-methyl-8-phenyl-2-tri(propan-2-yl)silyloxyoct-7-en-4-one (CID 101204238) is (E,2R,5S,6S)-6-hydroxy-5-methyl-8-phenyl-2-tri(propan-2-yl)silyloxyoct-7-en-4-one.
What is the SMILES notation for (E,2R,5S,6S)-6-hydroxy-5-methyl-8-phenyl-2-tri(propan-2-yl)silyloxyoct-7-en-4-one?
The canonical SMILES for (E,2R,5S,6S)-6-hydroxy-5-methyl-8-phenyl-2-tri(propan-2-yl)silyloxyoct-7-en-4-one is CC(C)[Si](O[C@H](C)CC(=O)[C@@H](C)[C@@H](O)/C=C/c1ccccc1)(C(C)C)C(C)C.
What is the InChIKey of (E,2R,5S,6S)-6-hydroxy-5-methyl-8-phenyl-2-tri(propan-2-yl)silyloxyoct-7-en-4-one?
The InChIKey is MYFMMYLGHVELAL-DVUTXCTHSA-N. The full InChI is InChI=1S/C24H40O3Si/c1-17(2)28(18(3)4,19(5)6)27-20(7)16-24(26)21(8)23(25)15-14-22-12-10-9-11-13-22/h9-15,17-21,23,25H,16H2,1-8H3/b15-14+/t20-,21+,23+/m1/s1.
What are the key properties of (E,2R,5S,6S)-6-hydroxy-5-methyl-8-phenyl-2-tri(propan-2-yl)silyloxyoct-7-en-4-one?
(E,2R,5S,6S)-6-hydroxy-5-methyl-8-phenyl-2-tri(propan-2-yl)silyloxyoct-7-en-4-one has a molecular weight of 404.67 g/mol, XLogP of 6.24, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,5S,6S)-6-hydroxy-5-methyl-8-phenyl-2-tri(propan-2-yl)silyloxyoct-7-en-4-one is sourced from PubChem (CID 101204238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).