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

C25H31FO5 — CID 162398723

IUPACmethyl (5S)-5-[6-[(E,3R,4S)-6-(4-fluorophenyl)-3,4-dihydroxyhex-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)CCc2ccc(F)cc2)C1
InChIInChI=1S/C25H31FO5/c1-31-25(30)8-4-7-22(27)20-6-3-2-5-19(17-20)12-16-24(29)23(28)15-11-18-9-13-21(26)14-10-18/h2-3,5-6,9-10,12-14,16,22-24,27-29H,4,7-8,11,15,17H2,1H3/b16-12+/t22-,23-,24+/m0/s1
InChIKeyZNDHJPKNFPGPTD-GNBWCZLNSA-N
MW430.52 g/mol
LogP3.55
Rot. Bonds11

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

methyl (5S)-5-[6-[(E,3R,4S)-6-(4-fluorophenyl)-3,4-dihydroxyhex-1-enyl]cyclohepta-1,3,5-trien-1-yl]-5-hydroxypentanoate (PubChem CID 162398723) has the molecular formula C25H31FO5 and a molecular weight of 430.52 g/mol. Its IUPAC name is methyl (5S)-5-[6-[(E,3R,4S)-6-(4-fluorophenyl)-3,4-dihydroxyhex-1-enyl]cyclohepta-1,3,5-trien-1-yl]-5-hydroxypentanoate.

Molecular Properties

Compound Namemethyl (5S)-5-[6-[(E,3R,4S)-6-(4-fluorophenyl)-3,4-dihydroxyhex-1-enyl]cyclohepta-1,3,5-trien-1-yl]-5-hydroxypentanoate
PubChem CID162398723
Molecular FormulaC25H31FO5
Molecular Weight430.52 g/mol
Exact Mass430.22
IUPAC Namemethyl (5S)-5-[6-[(E,3R,4S)-6-(4-fluorophenyl)-3,4-dihydroxyhex-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)CCc2ccc(F)cc2)C1
InChIInChI=1S/C25H31FO5/c1-31-25(30)8-4-7-22(27)20-6-3-2-5-19(17-20)12-16-24(29)23(28)15-11-18-9-13-21(26)14-10-18/h2-3,5-6,9-10,12-14,16,22-24,27-29H,4,7-8,11,15,17H2,1H3/b16-12+/t22-,23-,24+/m0/s1
InChIKeyZNDHJPKNFPGPTD-GNBWCZLNSA-N
XLogP3.55
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (5S)-5-[6-[(E,3R,4S)-6-(4-fluorophenyl)-3,4-dihydroxyhex-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)-1,4,5-Trihydroxy-3-[(1s)-1-Hydroxy-2-Phenyl]ethylcyclohex-2-Ene-1-Carboxylic Acid
CID 73441657
(1r,4r,5r)-1,4,5-Trihydroxy-3-[(1r)-1-Hydroxy-2-Phenyl]ethylcyclohex-2-Ene-1-Carboxylic Acid
CID 73441658
(1R,4R,5R)-3-(4-Fluoro-phenyl)-1,4,5-trihydroxy-cyclohex-2-enecarboxylic acid
CID 6480941
(1R,4R,5R)-3-(3-Fluoro-phenyl)-1,4,5-trihydroxy-cyclohex-2-enecarboxylic acid
CID 6480943
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
CP-83101
CID 6438614
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)-6-(4-fluorophenyl)-3,4-dihydroxyhex-1-enyl]cyclohepta-1,3,5-trien-1-yl]-5-hydroxypentanoate?
The IUPAC name of methyl (5S)-5-[6-[(E,3R,4S)-6-(4-fluorophenyl)-3,4-dihydroxyhex-1-enyl]cyclohepta-1,3,5-trien-1-yl]-5-hydroxypentanoate (CID 162398723) is methyl (5S)-5-[6-[(E,3R,4S)-6-(4-fluorophenyl)-3,4-dihydroxyhex-1-enyl]cyclohepta-1,3,5-trien-1-yl]-5-hydroxypentanoate.
What is the SMILES notation for methyl (5S)-5-[6-[(E,3R,4S)-6-(4-fluorophenyl)-3,4-dihydroxyhex-1-enyl]cyclohepta-1,3,5-trien-1-yl]-5-hydroxypentanoate?
The canonical SMILES for methyl (5S)-5-[6-[(E,3R,4S)-6-(4-fluorophenyl)-3,4-dihydroxyhex-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)CCc2ccc(F)cc2)C1.
What is the InChIKey of methyl (5S)-5-[6-[(E,3R,4S)-6-(4-fluorophenyl)-3,4-dihydroxyhex-1-enyl]cyclohepta-1,3,5-trien-1-yl]-5-hydroxypentanoate?
The InChIKey is ZNDHJPKNFPGPTD-GNBWCZLNSA-N. The full InChI is InChI=1S/C25H31FO5/c1-31-25(30)8-4-7-22(27)20-6-3-2-5-19(17-20)12-16-24(29)23(28)15-11-18-9-13-21(26)14-10-18/h2-3,5-6,9-10,12-14,16,22-24,27-29H,4,7-8,11,15,17H2,1H3/b16-12+/t22-,23-,24+/m0/s1.
What are the key properties of methyl (5S)-5-[6-[(E,3R,4S)-6-(4-fluorophenyl)-3,4-dihydroxyhex-1-enyl]cyclohepta-1,3,5-trien-1-yl]-5-hydroxypentanoate?
methyl (5S)-5-[6-[(E,3R,4S)-6-(4-fluorophenyl)-3,4-dihydroxyhex-1-enyl]cyclohepta-1,3,5-trien-1-yl]-5-hydroxypentanoate has a molecular weight of 430.52 g/mol, XLogP of 3.55, 11 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)-6-(4-fluorophenyl)-3,4-dihydroxyhex-1-enyl]cyclohepta-1,3,5-trien-1-yl]-5-hydroxypentanoate is sourced from PubChem (CID 162398723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).