methyl (3R,5S)-3,5-dihydroxy-7-phenylhept-6-enoate

C14H18O4 — CID 54384932

IUPACmethyl (3R,5S)-3,5-dihydroxy-7-phenylhept-6-enoate
SMILESCOC(=O)C[C@H](O)C[C@H](O)C=Cc1ccccc1
InChIInChI=1S/C14H18O4/c1-18-14(17)10-13(16)9-12(15)8-7-11-5-3-2-4-6-11/h2-8,12-13,15-16H,9-10H2,1H3/t12-,13-/m1/s1
InChIKeyVCNWJEZPTFGKLI-CHWSQXEVSA-N
MW250.29 g/mol
LogP1.37
Rot. Bonds6

About methyl (3R,5S)-3,5-dihydroxy-7-phenylhept-6-enoate

methyl (3R,5S)-3,5-dihydroxy-7-phenylhept-6-enoate (PubChem CID 54384932) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl (3R,5S)-3,5-dihydroxy-7-phenylhept-6-enoate.

Molecular Properties

Compound Namemethyl (3R,5S)-3,5-dihydroxy-7-phenylhept-6-enoate
PubChem CID54384932
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl (3R,5S)-3,5-dihydroxy-7-phenylhept-6-enoate
SMILESCOC(=O)C[C@H](O)C[C@H](O)C=Cc1ccccc1
InChIInChI=1S/C14H18O4/c1-18-14(17)10-13(16)9-12(15)8-7-11-5-3-2-4-6-11/h2-8,12-13,15-16H,9-10H2,1H3/t12-,13-/m1/s1
InChIKeyVCNWJEZPTFGKLI-CHWSQXEVSA-N
XLogP1.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (E,3S,5S)-3,5-dihydroxy-7-(5-methyl-3-phenylfuran-2-yl)hept-6-enoate
CID 70416530
methyl (E)-3,5-diphenylpent-4-enoate
CID 15893254
(1E,3R,5S,6E)-1,7-diphenylhepta-1,6-diene-3,5-diol
CID 122402908
methyl (E,4R,5S)-5-hydroxy-4-methyl-3-oxo-7-phenylhept-6-enoate
CID 101199751
methyl 7-[4-(4-fluorophenyl)-5-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 172810966
methyl (3S,5S)-3,5-dihydroxy-6-phenoxyhexanoate
CID 134918879
methyl (2E,5R,6E)-5-hydroxy-2-methyl-7-phenylhepta-2,6-dienoate
CID 101254320
4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71325831
methyl 4-[(E)-5-methoxy-5-oxo-1-phenylpent-1-en-3-yl]benzoate
CID 11221025
methyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate
CID 45113502
(E,3S)-1-phenylpent-1-en-3-ol
CID 10654561
6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate
CID 24978294

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S)-3,5-dihydroxy-7-phenylhept-6-enoate?
The IUPAC name of methyl (3R,5S)-3,5-dihydroxy-7-phenylhept-6-enoate (CID 54384932) is methyl (3R,5S)-3,5-dihydroxy-7-phenylhept-6-enoate.
What is the SMILES notation for methyl (3R,5S)-3,5-dihydroxy-7-phenylhept-6-enoate?
The canonical SMILES for methyl (3R,5S)-3,5-dihydroxy-7-phenylhept-6-enoate is COC(=O)C[C@H](O)C[C@H](O)C=Cc1ccccc1.
What is the InChIKey of methyl (3R,5S)-3,5-dihydroxy-7-phenylhept-6-enoate?
The InChIKey is VCNWJEZPTFGKLI-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H18O4/c1-18-14(17)10-13(16)9-12(15)8-7-11-5-3-2-4-6-11/h2-8,12-13,15-16H,9-10H2,1H3/t12-,13-/m1/s1.
What are the key properties of methyl (3R,5S)-3,5-dihydroxy-7-phenylhept-6-enoate?
methyl (3R,5S)-3,5-dihydroxy-7-phenylhept-6-enoate has a molecular weight of 250.29 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S)-3,5-dihydroxy-7-phenylhept-6-enoate is sourced from PubChem (CID 54384932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).