methyl (E,3S,5S)-3,5-dihydroxy-7-(5-methyl-3-phenylfuran-2-yl)hept-6-enoate

C19H22O5 — CID 70416530

IUPACmethyl (E,3S,5S)-3,5-dihydroxy-7-(5-methyl-3-phenylfuran-2-yl)hept-6-enoate
SMILESCOC(=O)C[C@@H](O)C[C@H](O)/C=C/c1oc(C)cc1-c1ccccc1
InChIInChI=1S/C19H22O5/c1-13-10-17(14-6-4-3-5-7-14)18(24-13)9-8-15(20)11-16(21)12-19(22)23-2/h3-10,15-16,20-21H,11-12H2,1-2H3/b9-8+/t15-,16+/m1/s1
InChIKeyOKNYSLHOSOOAJH-USQNJUIBSA-N
MW330.38 g/mol
LogP2.94
Rot. Bonds7

About methyl (E,3S,5S)-3,5-dihydroxy-7-(5-methyl-3-phenylfuran-2-yl)hept-6-enoate

methyl (E,3S,5S)-3,5-dihydroxy-7-(5-methyl-3-phenylfuran-2-yl)hept-6-enoate (PubChem CID 70416530) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is methyl (E,3S,5S)-3,5-dihydroxy-7-(5-methyl-3-phenylfuran-2-yl)hept-6-enoate.

Molecular Properties

Compound Namemethyl (E,3S,5S)-3,5-dihydroxy-7-(5-methyl-3-phenylfuran-2-yl)hept-6-enoate
PubChem CID70416530
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Namemethyl (E,3S,5S)-3,5-dihydroxy-7-(5-methyl-3-phenylfuran-2-yl)hept-6-enoate
SMILESCOC(=O)C[C@@H](O)C[C@H](O)/C=C/c1oc(C)cc1-c1ccccc1
InChIInChI=1S/C19H22O5/c1-13-10-17(14-6-4-3-5-7-14)18(24-13)9-8-15(20)11-16(21)12-19(22)23-2/h3-10,15-16,20-21H,11-12H2,1-2H3/b9-8+/t15-,16+/m1/s1
InChIKeyOKNYSLHOSOOAJH-USQNJUIBSA-N
XLogP2.94
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3R,5S)-3,5-dihydroxy-7-phenylhept-6-enoate
CID 54384932
methyl 7-[4-(4-fluorophenyl)-5-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 172810966
methyl (E)-7-[2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate
CID 14968168
methyl (3S)-3-hydroxy-4-(4-phenylphenyl)butanoate
CID 57115964
methyl (3S,5S)-3,5-dihydroxy-7-[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]hept-6-enoate
CID 57292130
methyl (3S,5S)-3,5-dihydroxy-6-phenoxyhexanoate
CID 134918879
methyl (3R,5S)-7-[5-[(2,4-dimethoxyphenyl)methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 91251501
methyl (E)-7-[3-(3-chlorophenyl)-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate
CID 14968172
methyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate
CID 45113502
methyl 7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 91433109
6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate
CID 24978294
methyl (3S)-3-hydroxy-5-phenylpentanoate
CID 11745842

Frequently Asked Questions

What is the IUPAC name of methyl (E,3S,5S)-3,5-dihydroxy-7-(5-methyl-3-phenylfuran-2-yl)hept-6-enoate?
The IUPAC name of methyl (E,3S,5S)-3,5-dihydroxy-7-(5-methyl-3-phenylfuran-2-yl)hept-6-enoate (CID 70416530) is methyl (E,3S,5S)-3,5-dihydroxy-7-(5-methyl-3-phenylfuran-2-yl)hept-6-enoate.
What is the SMILES notation for methyl (E,3S,5S)-3,5-dihydroxy-7-(5-methyl-3-phenylfuran-2-yl)hept-6-enoate?
The canonical SMILES for methyl (E,3S,5S)-3,5-dihydroxy-7-(5-methyl-3-phenylfuran-2-yl)hept-6-enoate is COC(=O)C[C@@H](O)C[C@H](O)/C=C/c1oc(C)cc1-c1ccccc1.
What is the InChIKey of methyl (E,3S,5S)-3,5-dihydroxy-7-(5-methyl-3-phenylfuran-2-yl)hept-6-enoate?
The InChIKey is OKNYSLHOSOOAJH-USQNJUIBSA-N. The full InChI is InChI=1S/C19H22O5/c1-13-10-17(14-6-4-3-5-7-14)18(24-13)9-8-15(20)11-16(21)12-19(22)23-2/h3-10,15-16,20-21H,11-12H2,1-2H3/b9-8+/t15-,16+/m1/s1.
What are the key properties of methyl (E,3S,5S)-3,5-dihydroxy-7-(5-methyl-3-phenylfuran-2-yl)hept-6-enoate?
methyl (E,3S,5S)-3,5-dihydroxy-7-(5-methyl-3-phenylfuran-2-yl)hept-6-enoate has a molecular weight of 330.38 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,3S,5S)-3,5-dihydroxy-7-(5-methyl-3-phenylfuran-2-yl)hept-6-enoate is sourced from PubChem (CID 70416530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).