methyl (5S)-5-[6-[(E,3R,4S)-5-(4-fluorophenyl)-3,4-dihydroxypent-1-enyl]cyclohepta-1,3,5-trien-1-yl]-5-hydroxypentanoate

C24H29FO5 — CID 162398862

IUPACmethyl (5S)-5-[6-[(E,3R,4S)-5-(4-fluorophenyl)-3,4-dihydroxypent-1-enyl]cyclohepta-1,3,5-trien-1-yl]-5-hydroxypentanoate
SMILESCOC(=O)CCC[C@H](O)C1=CC=CC=C(/C=C/[C@@H](O)[C@@H](O)Cc2ccc(F)cc2)C1
InChIInChI=1S/C24H29FO5/c1-30-24(29)8-4-7-21(26)19-6-3-2-5-17(15-19)11-14-22(27)23(28)16-18-9-12-20(25)13-10-18/h2-3,5-6,9-14,21-23,26-28H,4,7-8,15-16H2,1H3/b14-11+/t21-,22+,23-/m0/s1
InChIKeyVEIXEWIQMWFSKJ-WYPXKNDESA-N
MW416.49 g/mol
LogP3.16
Rot. Bonds10

About methyl (5S)-5-[6-[(E,3R,4S)-5-(4-fluorophenyl)-3,4-dihydroxypent-1-enyl]cyclohepta-1,3,5-trien-1-yl]-5-hydroxypentanoate

methyl (5S)-5-[6-[(E,3R,4S)-5-(4-fluorophenyl)-3,4-dihydroxypent-1-enyl]cyclohepta-1,3,5-trien-1-yl]-5-hydroxypentanoate (PubChem CID 162398862) has the molecular formula C24H29FO5 and a molecular weight of 416.49 g/mol. Its IUPAC name is methyl (5S)-5-[6-[(E,3R,4S)-5-(4-fluorophenyl)-3,4-dihydroxypent-1-enyl]cyclohepta-1,3,5-trien-1-yl]-5-hydroxypentanoate.

Molecular Properties

Compound Namemethyl (5S)-5-[6-[(E,3R,4S)-5-(4-fluorophenyl)-3,4-dihydroxypent-1-enyl]cyclohepta-1,3,5-trien-1-yl]-5-hydroxypentanoate
PubChem CID162398862
Molecular FormulaC24H29FO5
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Namemethyl (5S)-5-[6-[(E,3R,4S)-5-(4-fluorophenyl)-3,4-dihydroxypent-1-enyl]cyclohepta-1,3,5-trien-1-yl]-5-hydroxypentanoate
SMILESCOC(=O)CCC[C@H](O)C1=CC=CC=C(/C=C/[C@@H](O)[C@@H](O)Cc2ccc(F)cc2)C1
InChIInChI=1S/C24H29FO5/c1-30-24(29)8-4-7-21(26)19-6-3-2-5-17(15-19)11-14-22(27)23(28)16-18-9-12-20(25)13-10-18/h2-3,5-6,9-14,21-23,26-28H,4,7-8,15-16H2,1H3/b14-11+/t21-,22+,23-/m0/s1
InChIKeyVEIXEWIQMWFSKJ-WYPXKNDESA-N
XLogP3.16
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (5S)-5-[6-[(E,3R,4S)-5-(4-fluorophenyl)-3,4-dihydroxypent-1-enyl]cyclohepta-1,3,5-trien-1-yl]-5-hydroxypentanoate with MolForge

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Related Compounds

Blxa4
CID 58185197
(1R,4R,5R)-3-(4-Fluoro-phenyl)-1,4,5-trihydroxy-cyclohex-2-enecarboxylic acid
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(1R,4R,5R)-3-(3-Fluoro-phenyl)-1,4,5-trihydroxy-cyclohex-2-enecarboxylic acid
CID 6480943
(1R,4R,5R)-3-(3,5-Difluoro-phenyl)-1,4,5-trihydroxy-cyclohex-2-enecarboxylic acid
CID 6480947
methyl (E,5S,6R)-5,6-dihydroxy-8-[2-[(1S)-1-hydroxyhexyl]phenyl]oct-7-enoate
CID 9925291
methyl (E,5S,6R)-5,6-dihydroxy-8-[2-[(1R)-1-hydroxyhexyl]phenyl]oct-7-enoate
CID 23730581
(E,5S)-5-hydroxy-8-[2-[(E,3R)-3-hydroxypent-1-enyl]phenyl]oct-6-enoic acid
CID 155518143
tert-butyl (4S,5S)-5-hydroxy-4-methyl-3-oxo-5-phenylpentanoate
CID 11065778
tert-butyl (5S)-5-[2-[(E,3R,4S)-3,4-dihydroxynon-1-enyl]phenyl]-5-hydroxypentanoate
CID 23730691
BLXA4-me
CID 10222011
methyl (E,5S,6R)-5,6-dihydroxy-8-[3-[(E,3R)-3-hydroxyoct-1-enyl]phenyl]oct-7-enoate
CID 11976206
methyl (E,5S,6R)-5,6-dihydroxy-8-[2-[(1E,3E,5R)-5-hydroxydeca-1,3-dienyl]phenyl]oct-7-enoate
CID 11976207

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-[6-[(E,3R,4S)-5-(4-fluorophenyl)-3,4-dihydroxypent-1-enyl]cyclohepta-1,3,5-trien-1-yl]-5-hydroxypentanoate?
The IUPAC name of methyl (5S)-5-[6-[(E,3R,4S)-5-(4-fluorophenyl)-3,4-dihydroxypent-1-enyl]cyclohepta-1,3,5-trien-1-yl]-5-hydroxypentanoate (CID 162398862) is methyl (5S)-5-[6-[(E,3R,4S)-5-(4-fluorophenyl)-3,4-dihydroxypent-1-enyl]cyclohepta-1,3,5-trien-1-yl]-5-hydroxypentanoate.
What is the SMILES notation for methyl (5S)-5-[6-[(E,3R,4S)-5-(4-fluorophenyl)-3,4-dihydroxypent-1-enyl]cyclohepta-1,3,5-trien-1-yl]-5-hydroxypentanoate?
The canonical SMILES for methyl (5S)-5-[6-[(E,3R,4S)-5-(4-fluorophenyl)-3,4-dihydroxypent-1-enyl]cyclohepta-1,3,5-trien-1-yl]-5-hydroxypentanoate is COC(=O)CCC[C@H](O)C1=CC=CC=C(/C=C/[C@@H](O)[C@@H](O)Cc2ccc(F)cc2)C1.
What is the InChIKey of methyl (5S)-5-[6-[(E,3R,4S)-5-(4-fluorophenyl)-3,4-dihydroxypent-1-enyl]cyclohepta-1,3,5-trien-1-yl]-5-hydroxypentanoate?
The InChIKey is VEIXEWIQMWFSKJ-WYPXKNDESA-N. The full InChI is InChI=1S/C24H29FO5/c1-30-24(29)8-4-7-21(26)19-6-3-2-5-17(15-19)11-14-22(27)23(28)16-18-9-12-20(25)13-10-18/h2-3,5-6,9-14,21-23,26-28H,4,7-8,15-16H2,1H3/b14-11+/t21-,22+,23-/m0/s1.
What are the key properties of methyl (5S)-5-[6-[(E,3R,4S)-5-(4-fluorophenyl)-3,4-dihydroxypent-1-enyl]cyclohepta-1,3,5-trien-1-yl]-5-hydroxypentanoate?
methyl (5S)-5-[6-[(E,3R,4S)-5-(4-fluorophenyl)-3,4-dihydroxypent-1-enyl]cyclohepta-1,3,5-trien-1-yl]-5-hydroxypentanoate has a molecular weight of 416.49 g/mol, XLogP of 3.16, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-5-[6-[(E,3R,4S)-5-(4-fluorophenyl)-3,4-dihydroxypent-1-enyl]cyclohepta-1,3,5-trien-1-yl]-5-hydroxypentanoate is sourced from PubChem (CID 162398862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).