ethyl (E,4S,5S)-4,5-dihydroxy-4-methyl-7-phenylhept-2-enoate

C16H22O4 — CID 11334934

IUPACethyl (E,4S,5S)-4,5-dihydroxy-4-methyl-7-phenylhept-2-enoate
SMILESCCOC(=O)/C=C/[C@](C)(O)[C@@H](O)CCc1ccccc1
InChIInChI=1S/C16H22O4/c1-3-20-15(18)11-12-16(2,19)14(17)10-9-13-7-5-4-6-8-13/h4-8,11-12,14,17,19H,3,9-10H2,1-2H3/b12-11+/t14-,16-/m0/s1
InChIKeyUWHAHXYCGHSWBY-FCBZUWDESA-N
MW278.35 g/mol
LogP1.85
Rot. Bonds7

About ethyl (E,4S,5S)-4,5-dihydroxy-4-methyl-7-phenylhept-2-enoate

ethyl (E,4S,5S)-4,5-dihydroxy-4-methyl-7-phenylhept-2-enoate (PubChem CID 11334934) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl (E,4S,5S)-4,5-dihydroxy-4-methyl-7-phenylhept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S,5S)-4,5-dihydroxy-4-methyl-7-phenylhept-2-enoate
PubChem CID11334934
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Nameethyl (E,4S,5S)-4,5-dihydroxy-4-methyl-7-phenylhept-2-enoate
SMILESCCOC(=O)/C=C/[C@](C)(O)[C@@H](O)CCc1ccccc1
InChIInChI=1S/C16H22O4/c1-3-20-15(18)11-12-16(2,19)14(17)10-9-13-7-5-4-6-8-13/h4-8,11-12,14,17,19H,3,9-10H2,1-2H3/b12-11+/t14-,16-/m0/s1
InChIKeyUWHAHXYCGHSWBY-FCBZUWDESA-N
XLogP1.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 162403593

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S,5S)-4,5-dihydroxy-4-methyl-7-phenylhept-2-enoate?
The IUPAC name of ethyl (E,4S,5S)-4,5-dihydroxy-4-methyl-7-phenylhept-2-enoate (CID 11334934) is ethyl (E,4S,5S)-4,5-dihydroxy-4-methyl-7-phenylhept-2-enoate.
What is the SMILES notation for ethyl (E,4S,5S)-4,5-dihydroxy-4-methyl-7-phenylhept-2-enoate?
The canonical SMILES for ethyl (E,4S,5S)-4,5-dihydroxy-4-methyl-7-phenylhept-2-enoate is CCOC(=O)/C=C/[C@](C)(O)[C@@H](O)CCc1ccccc1.
What is the InChIKey of ethyl (E,4S,5S)-4,5-dihydroxy-4-methyl-7-phenylhept-2-enoate?
The InChIKey is UWHAHXYCGHSWBY-FCBZUWDESA-N. The full InChI is InChI=1S/C16H22O4/c1-3-20-15(18)11-12-16(2,19)14(17)10-9-13-7-5-4-6-8-13/h4-8,11-12,14,17,19H,3,9-10H2,1-2H3/b12-11+/t14-,16-/m0/s1.
What are the key properties of ethyl (E,4S,5S)-4,5-dihydroxy-4-methyl-7-phenylhept-2-enoate?
ethyl (E,4S,5S)-4,5-dihydroxy-4-methyl-7-phenylhept-2-enoate has a molecular weight of 278.35 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S,5S)-4,5-dihydroxy-4-methyl-7-phenylhept-2-enoate is sourced from PubChem (CID 11334934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).