tert-butyl (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-2-enoate

C18H26O3 — CID 102465462

IUPACtert-butyl (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-2-enoate
SMILESC[C@H](/C=C/C(=O)OC(C)(C)C)[C@@H](O)CCc1ccccc1
InChIInChI=1S/C18H26O3/c1-14(10-13-17(20)21-18(2,3)4)16(19)12-11-15-8-6-5-7-9-15/h5-10,13-14,16,19H,11-12H2,1-4H3/b13-10+/t14-,16+/m1/s1
InChIKeyPJYXQJAFATVASD-QCIVWTMKSA-N
MW290.40 g/mol
LogP3.51
Rot. Bonds6

About tert-butyl (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-2-enoate

tert-butyl (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-2-enoate (PubChem CID 102465462) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is tert-butyl (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-2-enoate.

Molecular Properties

Compound Nametert-butyl (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-2-enoate
PubChem CID102465462
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Nametert-butyl (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-2-enoate
SMILESC[C@H](/C=C/C(=O)OC(C)(C)C)[C@@H](O)CCc1ccccc1
InChIInChI=1S/C18H26O3/c1-14(10-13-17(20)21-18(2,3)4)16(19)12-11-15-8-6-5-7-9-15/h5-10,13-14,16,19H,11-12H2,1-4H3/b13-10+/t14-,16+/m1/s1
InChIKeyPJYXQJAFATVASD-QCIVWTMKSA-N
XLogP3.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 71245585
(E,3R,4S)-4,7-dimethyl-1-phenyloct-5-en-3-ol
CID 71658091
tert-butyl (E)-4-fluoro-4-phenylbut-2-enoate
CID 135066206
tert-butyl 4-(benzylcarbamoyloxy)pent-2-enoate
CID 75145950
tert-butyl (E)-4-[benzyl(hydroxy)amino]-6-methylhept-2-enoate
CID 101103473
3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 155669884
tert-butyl N-[2-hydroxy-1-[(3-hydroxy-1-phenylbutan-2-yl)amino]-4-phenylbutyl]carbamate
CID 173310727
[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-trimethylsilylhexan-2-yl] formate
CID 173310449
tert-butyl (Z)-3,5-diphenylpent-2-enoate
CID 118672322
(3S)-4-methyl-1-phenylhex-5-en-3-ol
CID 177392866
(4S)-4-methyl-1-phenylhex-5-en-3-ol
CID 12938739
tert-butyl (E)-3-[(1S,3S)-3-hydroxy-4-methyl-1-phenylpentoxy]prop-2-enoate
CID 101084653

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-2-enoate?
The IUPAC name of tert-butyl (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-2-enoate (CID 102465462) is tert-butyl (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-2-enoate.
What is the SMILES notation for tert-butyl (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-2-enoate?
The canonical SMILES for tert-butyl (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-2-enoate is C[C@H](/C=C/C(=O)OC(C)(C)C)[C@@H](O)CCc1ccccc1.
What is the InChIKey of tert-butyl (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-2-enoate?
The InChIKey is PJYXQJAFATVASD-QCIVWTMKSA-N. The full InChI is InChI=1S/C18H26O3/c1-14(10-13-17(20)21-18(2,3)4)16(19)12-11-15-8-6-5-7-9-15/h5-10,13-14,16,19H,11-12H2,1-4H3/b13-10+/t14-,16+/m1/s1.
What are the key properties of tert-butyl (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-2-enoate?
tert-butyl (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-2-enoate has a molecular weight of 290.40 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-2-enoate is sourced from PubChem (CID 102465462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).